2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid

C20H18N2O6 — CID 170463477

IUPAC2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
SMILESCc1c(C(=O)O)cc(C#CCCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O6/c1-14-17(19(23)24)11-16(12-18(14)22(26)27)9-5-6-10-21-20(25)28-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,21,25)(H,23,24)
InChIKeyLYPXSJOLKAFPDK-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.27
Rot. Bonds6

About 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid

2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid (PubChem CID 170463477) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
PubChem CID170463477
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
SMILESCc1c(C(=O)O)cc(C#CCCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O6/c1-14-17(19(23)24)11-16(12-18(14)22(26)27)9-5-6-10-21-20(25)28-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,21,25)(H,23,24)
InChIKeyLYPXSJOLKAFPDK-UHFFFAOYSA-N
XLogP3.27
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic 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

benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462906
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463482
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The IUPAC name of 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid (CID 170463477) is 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The canonical SMILES for 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid is Cc1c(C(=O)O)cc(C#CCCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The InChIKey is LYPXSJOLKAFPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-14-17(19(23)24)11-16(12-18(14)22(26)27)9-5-6-10-21-20(25)28-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid has a molecular weight of 382.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid is sourced from PubChem (CID 170463477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).