2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid

C22H16Cl3NO4 — CID 70984943

IUPAC2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid
SMILESCc1cc(Oc2ccc(CC(=O)O)cc2Cl)ccc1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H16Cl3NO4/c1-12-8-15(30-20-7-2-13(9-18(20)25)10-21(27)28)4-6-19(12)26-22(29)14-3-5-16(23)17(24)11-14/h2-9,11H,10H2,1H3,(H,26,29)(H,27,28)
InChIKeyQCNXSJWMPGFQJJ-UHFFFAOYSA-N
MW464.73 g/mol
LogP6.63
Rot. Bonds6

About 2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid

2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid (PubChem CID 70984943) has the molecular formula C22H16Cl3NO4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid
PubChem CID70984943
Molecular FormulaC22H16Cl3NO4
Molecular Weight464.73 g/mol
Exact Mass463.01
IUPAC Name2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid
SMILESCc1cc(Oc2ccc(CC(=O)O)cc2Cl)ccc1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H16Cl3NO4/c1-12-8-15(30-20-7-2-13(9-18(20)25)10-21(27)28)4-6-19(12)26-22(29)14-3-5-16(23)17(24)11-14/h2-9,11H,10H2,1H3,(H,26,29)(H,27,28)
InChIKeyQCNXSJWMPGFQJJ-UHFFFAOYSA-N
XLogP6.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid
CID 70985116
2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid
CID 24822361
N-(4-amino-2-methylphenyl)-3,4-dichlorobenzamide
CID 16773684
2-(3,4-dichlorophenyl)-N-(2-methyl-4-propoxyphenyl)acetamide
CID 60540563
ethyl 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471
3-amino-4-chloro-N-(4-ethoxy-2-methylphenyl)benzamide
CID 60928289
2-[4-[[2-chloro-5-[(3-chlorophenyl)methoxy]benzoyl]amino]-3-methylphenyl]acetic acid
CID 24952548
2-chloro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)pyridine-4-carboxamide
CID 48667099
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)benzamide
CID 48666981
N-(4-amino-2-methylphenyl)-2-(3,4-dichlorophenyl)acetamide
CID 63045442
2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid
CID 143829497

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid (CID 70984943) is 2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid is Cc1cc(Oc2ccc(CC(=O)O)cc2Cl)ccc1NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid?
The InChIKey is QCNXSJWMPGFQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3NO4/c1-12-8-15(30-20-7-2-13(9-18(20)25)10-21(27)28)4-6-19(12)26-22(29)14-3-5-16(23)17(24)11-14/h2-9,11H,10H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid?
2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid has a molecular weight of 464.73 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 70984943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).