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

C19H19NO4 — CID 170493876

IUPAC3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESO=C(NCCC=Cc1cccc(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c21-18(22)17-11-6-10-15(13-17)7-4-5-12-20-19(23)24-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H,20,23)(H,21,22)
InChIKeyUUIYVONVPKKWMY-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.71
Rot. Bonds7

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

3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid (PubChem CID 170493876) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
PubChem CID170493876
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESO=C(NCCC=Cc1cccc(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c21-18(22)17-11-6-10-15(13-17)7-4-5-12-20-19(23)24-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H,20,23)(H,21,22)
InChIKeyUUIYVONVPKKWMY-UHFFFAOYSA-N
XLogP3.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
CID 170494884
2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid
CID 170494109
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
CID 170494383
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
CID 170494142
3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494550
benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
CID 170494832
benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate
CID 170494966
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202

Frequently Asked Questions

What is the IUPAC name of 3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The IUPAC name of 3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid (CID 170493876) is 3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid.
What is the SMILES notation for 3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The canonical SMILES for 3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid is O=C(NCCC=Cc1cccc(C(=O)O)c1)OCc1ccccc1.
What is the InChIKey of 3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The InChIKey is UUIYVONVPKKWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-18(22)17-11-6-10-15(13-17)7-4-5-12-20-19(23)24-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H,20,23)(H,21,22).
What are the key properties of 3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid is sourced from PubChem (CID 170493876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).