2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid

C19H16ClNO4 — CID 170462777

IUPAC2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
SMILESO=C(NCCC#Cc1ccc(Cl)c(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C19H16ClNO4/c20-17-10-9-14(12-16(17)18(22)23)6-4-5-11-21-19(24)25-13-15-7-2-1-3-8-15/h1-3,7-10,12H,5,11,13H2,(H,21,24)(H,22,23)
InChIKeyRSAOLAPIKDCLIZ-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.71
Rot. Bonds5

About 2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid

2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid (PubChem CID 170462777) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
PubChem CID170462777
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
SMILESO=C(NCCC#Cc1ccc(Cl)c(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C19H16ClNO4/c20-17-10-9-14(12-16(17)18(22)23)6-4-5-11-21-19(24)25-13-15-7-2-1-3-8-15/h1-3,7-10,12H,5,11,13H2,(H,21,24)(H,22,23)
InChIKeyRSAOLAPIKDCLIZ-UHFFFAOYSA-N
XLogP3.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463035
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
CID 170462709
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate
CID 170463292
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid (CID 170462777) is 2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid is O=C(NCCC#Cc1ccc(Cl)c(C(=O)O)c1)OCc1ccccc1.
What is the InChIKey of 2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The InChIKey is RSAOLAPIKDCLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c20-17-10-9-14(12-16(17)18(22)23)6-4-5-11-21-19(24)25-13-15-7-2-1-3-8-15/h1-3,7-10,12H,5,11,13H2,(H,21,24)(H,22,23).
What are the key properties of 2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid has a molecular weight of 357.79 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid is sourced from PubChem (CID 170462777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).