4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid

C20H19NO5 — CID 170463123

IUPAC4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO5/c1-25-18-11-10-17(19(22)23)13-16(18)9-5-6-12-21-20(24)26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,21,24)(H,22,23)
InChIKeyAQRLJYAVEFOCNP-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.06
Rot. Bonds6

About 4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid

4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid (PubChem CID 170463123) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
PubChem CID170463123
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO5/c1-25-18-11-10-17(19(22)23)13-16(18)9-5-6-12-21-20(24)26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,21,24)(H,22,23)
InChIKeyAQRLJYAVEFOCNP-UHFFFAOYSA-N
XLogP3.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-[5-hydroxy-2-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
CID 170463370
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170463119
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid (CID 170463123) is 4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid is COc1ccc(C(=O)O)cc1C#CCCNC(=O)OCc1ccccc1.
What is the InChIKey of 4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The InChIKey is AQRLJYAVEFOCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-25-18-11-10-17(19(22)23)13-16(18)9-5-6-12-21-20(24)26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid has a molecular weight of 353.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid is sourced from PubChem (CID 170463123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).