2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid

C29H18Cl6N2O6 — CID 20733257

IUPAC2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1CONc1ccc(Cc2ccc(NC(=O)c3c(Cl)ccc(Cl)c3C(=O)O)c(Cl)c2)cc1Cl
InChIInChI=1S/C29H18Cl6N2O6/c30-16-3-4-17(31)24(28(39)40)15(16)12-43-37-23-8-2-14(11-21(23)35)9-13-1-7-22(20(34)10-13)36-27(38)25-18(32)5-6-19(33)26(25)29(41)42/h1-8,10-11,37H,9,12H2,(H,36,38)(H,39,40)(H,41,42)
InChIKeyFTOWDCBKZQPXLL-UHFFFAOYSA-N
MW703.19 g/mol
LogP9.39
Rot. Bonds10

About 2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid

2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid (PubChem CID 20733257) has the molecular formula C29H18Cl6N2O6 and a molecular weight of 703.19 g/mol. Its IUPAC name is 2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid
PubChem CID20733257
Molecular FormulaC29H18Cl6N2O6
Molecular Weight703.19 g/mol
Exact Mass699.93
IUPAC Name2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1CONc1ccc(Cc2ccc(NC(=O)c3c(Cl)ccc(Cl)c3C(=O)O)c(Cl)c2)cc1Cl
InChIInChI=1S/C29H18Cl6N2O6/c30-16-3-4-17(31)24(28(39)40)15(16)12-43-37-23-8-2-14(11-21(23)35)9-13-1-7-22(20(34)10-13)36-27(38)25-18(32)5-6-19(33)26(25)29(41)42/h1-8,10-11,37H,9,12H2,(H,36,38)(H,39,40)(H,41,42)
InChIKeyFTOWDCBKZQPXLL-UHFFFAOYSA-N
XLogP9.39
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.19
LogP ≤ 59.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-4-[(6-chloro-2-fluoro-3-phenylmethoxybenzoyl)amino]phenyl]acetic acid
CID 24957191
2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid
CID 20733272
N-[2-chloro-4-[[3-chloro-4-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl]methyl]phenyl]-3-hydroxynaphthalene-2-carboxamide
CID 70561560
2-[3-chloro-4-[[2-chloro-5-[(4-chlorophenyl)methoxy]benzoyl]amino]phenyl]acetic acid
CID 24957937
N-[2-chloro-4-[[3-chloro-4-(hydroxyamino)phenyl]methyl]phenyl]hydroxylamine
CID 18683443
2,6-dichloro-N-(2,4-dichlorophenyl)benzamide
CID 3637585
2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
5-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoic acid
CID 10427632
2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 55114826
N-(4-benzyl-2-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287318
ethyl 2-[3-chloro-4-(thiophene-3-carbonylamino)phenyl]acetate
CID 58903056

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid?
The IUPAC name of 2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid (CID 20733257) is 2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid.
What is the SMILES notation for 2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid?
The canonical SMILES for 2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid is O=C(O)c1c(Cl)ccc(Cl)c1CONc1ccc(Cc2ccc(NC(=O)c3c(Cl)ccc(Cl)c3C(=O)O)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid?
The InChIKey is FTOWDCBKZQPXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl6N2O6/c30-16-3-4-17(31)24(28(39)40)15(16)12-43-37-23-8-2-14(11-21(23)35)9-13-1-7-22(20(34)10-13)36-27(38)25-18(32)5-6-19(33)26(25)29(41)42/h1-8,10-11,37H,9,12H2,(H,36,38)(H,39,40)(H,41,42).
What are the key properties of 2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid?
2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid has a molecular weight of 703.19 g/mol, XLogP of 9.39, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[(2-carboxy-3,6-dichlorobenzoyl)amino]-3-chlorophenyl]methyl]-2-chloroanilino]oxymethyl]-3,6-dichlorobenzoic acid is sourced from PubChem (CID 20733257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).