2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid

C19H19NO5 — CID 170494375

IUPAC2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESO=C(NCCC=Cc1ccc(O)c(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C19H19NO5/c21-17-10-9-14(12-16(17)18(22)23)6-4-5-11-20-19(24)25-13-15-7-2-1-3-8-15/h1-4,6-10,12,21H,5,11,13H2,(H,20,24)(H,22,23)
InChIKeyWAHGOIUFAILQDT-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.42
Rot. Bonds7

About 2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid

2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid (PubChem CID 170494375) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
PubChem CID170494375
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESO=C(NCCC=Cc1ccc(O)c(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C19H19NO5/c21-17-10-9-14(12-16(17)18(22)23)6-4-5-11-20-19(24)25-13-15-7-2-1-3-8-15/h1-4,6-10,12,21H,5,11,13H2,(H,20,24)(H,22,23)
InChIKeyWAHGOIUFAILQDT-UHFFFAOYSA-N
XLogP3.42
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494550
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid
CID 170494846
benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494665

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid (CID 170494375) is 2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid is O=C(NCCC=Cc1ccc(O)c(C(=O)O)c1)OCc1ccccc1.
What is the InChIKey of 2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The InChIKey is WAHGOIUFAILQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c21-17-10-9-14(12-16(17)18(22)23)6-4-5-11-20-19(24)25-13-15-7-2-1-3-8-15/h1-4,6-10,12,21H,5,11,13H2,(H,20,24)(H,22,23).
What are the key properties of 2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid has a molecular weight of 341.36 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid is sourced from PubChem (CID 170494375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).