2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid

C29H22Cl4O5 — CID 58679038

IUPAC2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESCOc1ccc(C(OCc2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H22Cl4O5/c1-36-20-12-8-18(9-13-20)29(17-6-4-3-5-7-17,19-10-14-21(37-2)15-11-19)38-16-22-23(28(34)35)25(31)27(33)26(32)24(22)30/h3-15H,16H2,1-2H3,(H,34,35)
InChIKeyKERYCSAKESUIQE-UHFFFAOYSA-N
MW592.30 g/mol
LogP8.52
Rot. Bonds9

About 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid

2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 58679038) has the molecular formula C29H22Cl4O5 and a molecular weight of 592.30 g/mol. Its IUPAC name is 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID58679038
Molecular FormulaC29H22Cl4O5
Molecular Weight592.30 g/mol
Exact Mass590.02
IUPAC Name2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESCOc1ccc(C(OCc2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H22Cl4O5/c1-36-20-12-8-18(9-13-20)29(17-6-4-3-5-7-17,19-10-14-21(37-2)15-11-19)38-16-22-23(28(34)35)25(31)27(33)26(32)24(22)30/h3-15H,16H2,1-2H3,(H,34,35)
InChIKeyKERYCSAKESUIQE-UHFFFAOYSA-N
XLogP8.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.30
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]phenol
CID 56614501
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid
CID 91050449
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
2-amino-N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]propanamide
CID 159349083
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate
CID 102509769
2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
CID 144822259

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid (CID 58679038) is 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid is COc1ccc(C(OCc2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is KERYCSAKESUIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl4O5/c1-36-20-12-8-18(9-13-20)29(17-6-4-3-5-7-17,19-10-14-21(37-2)15-11-19)38-16-22-23(28(34)35)25(31)27(33)26(32)24(22)30/h3-15H,16H2,1-2H3,(H,34,35).
What are the key properties of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid?
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 592.30 g/mol, XLogP of 8.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 58679038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).