(3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate

C23H20Cl2O5 — CID 162354080

IUPAC(3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCc2cccc(Cl)c2)c(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C23H20Cl2O5/c1-27-19-11-20(28-2)22(23(26)30-14-16-6-4-8-18(25)10-16)21(12-19)29-13-15-5-3-7-17(24)9-15/h3-12H,13-14H2,1-2H3
InChIKeyXEKBFVDXRLRTMF-UHFFFAOYSA-N
MW447.31 g/mol
LogP5.95
Rot. Bonds8

About (3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate

(3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate (PubChem CID 162354080) has the molecular formula C23H20Cl2O5 and a molecular weight of 447.31 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate
PubChem CID162354080
Molecular FormulaC23H20Cl2O5
Molecular Weight447.31 g/mol
Exact Mass446.07
IUPAC Name(3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCc2cccc(Cl)c2)c(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C23H20Cl2O5/c1-27-19-11-20(28-2)22(23(26)30-14-16-6-4-8-18(25)10-16)21(12-19)29-13-15-5-3-7-17(24)9-15/h3-12H,13-14H2,1-2H3
InChIKeyXEKBFVDXRLRTMF-UHFFFAOYSA-N
XLogP5.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
CID 162354063
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
CID 175481443
1-chloro-3-[(4-methoxyphenoxy)methyl]benzene
CID 112788879
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
(3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 55496698
methyl (2S)-2-amino-2-[2-[(3-chlorophenyl)methoxy]phenyl]acetate
CID 125466806
(2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid
CID 66513682
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
N-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 4684451
(3-chlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840599

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate?
The IUPAC name of (3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate (CID 162354080) is (3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate?
The canonical SMILES for (3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate is COc1cc(OC)c(C(=O)OCc2cccc(Cl)c2)c(OCc2cccc(Cl)c2)c1.
What is the InChIKey of (3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate?
The InChIKey is XEKBFVDXRLRTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2O5/c1-27-19-11-20(28-2)22(23(26)30-14-16-6-4-8-18(25)10-16)21(12-19)29-13-15-5-3-7-17(24)9-15/h3-12H,13-14H2,1-2H3.
What are the key properties of (3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate?
(3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate has a molecular weight of 447.31 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate is sourced from PubChem (CID 162354080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).