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Chemical ID: 4376181

Chemical ID:

4376181

Name [?]:

3-allyl-4-[(4-chlorophenyl)methoxy]-5-methoxy-benzaldehyde

SMILES [?]:

COc1cc(cc(c1OCc2ccc(cc2)Cl)CC=C)C=O

InChi [?]:

InChI=1/C18H17ClO3/c1-3-4-15-9-14(11-20)10-17(21-2)18(15)22-12-13-5-7-16(19)8-6-13/h3,5-11H,1,4,12H2,2H3

InChi Info:

AuxInfo=1/0/N:20,1,19,18,12,16,13,15,6,4,21,10,11,5,7,14,3,8,17,22,2,9/E:(5,6)(7,8)/rA:22nCOCCCCCCOCCCCCCCClCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s7;s18;d19;s5;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇ClO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.45018
Area:	536.17
Solvation:	-4.95408
Coulombic:	-25.5162

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	316.778
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.69
LogP (Chemaxon):	4.56

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value