[2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate

C25H25ClO7 — CID 101113338

IUPAC[2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate
SMILESCOc1ccc(OC)c(C(O)C(OC(=O)c2cccc(Cl)c2)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C25H25ClO7/c1-29-18-9-11-20(30-2)19(14-18)23(27)24(15-8-10-21(31-3)22(13-15)32-4)33-25(28)16-6-5-7-17(26)12-16/h5-14,23-24,27H,1-4H3
InChIKeyFOTRDSKFJOGXHF-UHFFFAOYSA-N
MW472.92 g/mol
LogP5.01
Rot. Bonds9

About [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate

[2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate (PubChem CID 101113338) has the molecular formula C25H25ClO7 and a molecular weight of 472.92 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate
PubChem CID101113338
Molecular FormulaC25H25ClO7
Molecular Weight472.92 g/mol
Exact Mass472.13
IUPAC Name[2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate
SMILESCOc1ccc(OC)c(C(O)C(OC(=O)c2cccc(Cl)c2)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C25H25ClO7/c1-29-18-9-11-20(30-2)19(14-18)23(27)24(15-8-10-21(31-3)22(13-15)32-4)33-25(28)16-6-5-7-17(26)12-16/h5-14,23-24,27H,1-4H3
InChIKeyFOTRDSKFJOGXHF-UHFFFAOYSA-N
XLogP5.01
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate with MolForge

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Related Compounds

[(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate
CID 10499040
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanol
CID 164893079
N'-(3-chlorobenzoyl)-2,5-dimethoxybenzohydrazide
CID 8637145
2-(4-chlorophenyl)-2-(2,5-dimethoxyphenyl)acetaldehyde
CID 89497006
1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612
[(1R)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 41332962
(E)-3-(3-chlorophenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9476999
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3793766
methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62395093
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate (CID 101113338) is [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate is COc1ccc(OC)c(C(O)C(OC(=O)c2cccc(Cl)c2)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate?
The InChIKey is FOTRDSKFJOGXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO7/c1-29-18-9-11-20(30-2)19(14-18)23(27)24(15-8-10-21(31-3)22(13-15)32-4)33-25(28)16-6-5-7-17(26)12-16/h5-14,23-24,27H,1-4H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate?
[2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate has a molecular weight of 472.92 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate is sourced from PubChem (CID 101113338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).