4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid

C18H18BrClN2O4 — CID 170566815

IUPAC4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Nc2cc(Br)ccc2C(=O)O)cc1Cl
InChIInChI=1S/C18H18BrClN2O4/c1-18(2,3)26-17(25)22-14-7-5-11(9-13(14)20)21-15-8-10(19)4-6-12(15)16(23)24/h4-9,21H,1-3H3,(H,22,25)(H,23,24)
InChIKeyDNNMQTQQKPCKSA-UHFFFAOYSA-N
MW441.71 g/mol
LogP5.89
Rot. Bonds4

About 4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid

4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid (PubChem CID 170566815) has the molecular formula C18H18BrClN2O4 and a molecular weight of 441.71 g/mol. Its IUPAC name is 4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid
PubChem CID170566815
Molecular FormulaC18H18BrClN2O4
Molecular Weight441.71 g/mol
Exact Mass440.01
IUPAC Name4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Nc2cc(Br)ccc2C(=O)O)cc1Cl
InChIInChI=1S/C18H18BrClN2O4/c1-18(2,3)26-17(25)22-14-7-5-11(9-13(14)20)21-15-8-10(19)4-6-12(15)16(23)24/h4-9,21H,1-3H3,(H,22,25)(H,23,24)
InChIKeyDNNMQTQQKPCKSA-UHFFFAOYSA-N
XLogP5.89
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.71
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
CID 68956988
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate
CID 67291019
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid
CID 160614339
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
tert-butyl N-(4-bromo-2-nitrosophenyl)carbamate
CID 147354820
tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate
CID 59346594
tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate
CID 86596778
4-bromo-2-[(2-chloro-4-methylbenzoyl)amino]benzoic acid
CID 106860507
4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 167731486
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid?
The IUPAC name of 4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid (CID 170566815) is 4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid?
The canonical SMILES for 4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid is CC(C)(C)OC(=O)Nc1ccc(Nc2cc(Br)ccc2C(=O)O)cc1Cl.
What is the InChIKey of 4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid?
The InChIKey is DNNMQTQQKPCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O4/c1-18(2,3)26-17(25)22-14-7-5-11(9-13(14)20)21-15-8-10(19)4-6-12(15)16(23)24/h4-9,21H,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid?
4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid has a molecular weight of 441.71 g/mol, XLogP of 5.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid is sourced from PubChem (CID 170566815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).