4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid

C22H23NO5 — CID 170494968

IUPAC4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(C=CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO5/c24-20(13-14-21(25)26)19-11-9-17(10-12-19)6-4-5-15-23-22(27)28-16-18-7-2-1-3-8-18/h1-4,6-12H,5,13-16H2,(H,23,27)(H,25,26)
InChIKeyJCYSYQRNXRVVMM-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.06
Rot. Bonds10

About 4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid

4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid (PubChem CID 170494968) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid
PubChem CID170494968
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(C=CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO5/c24-20(13-14-21(25)26)19-11-9-17(10-12-19)6-4-5-15-23-22(27)28-16-18-7-2-1-3-8-18/h1-4,6-12H,5,13-16H2,(H,23,27)(H,25,26)
InChIKeyJCYSYQRNXRVVMM-UHFFFAOYSA-N
XLogP4.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
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-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate
CID 170494713
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid (CID 170494968) is 4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid is O=C(O)CCC(=O)c1ccc(C=CCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of 4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid?
The InChIKey is JCYSYQRNXRVVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c24-20(13-14-21(25)26)19-11-9-17(10-12-19)6-4-5-15-23-22(27)28-16-18-7-2-1-3-8-18/h1-4,6-12H,5,13-16H2,(H,23,27)(H,25,26).
What are the key properties of 4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid?
4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid has a molecular weight of 381.43 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid is sourced from PubChem (CID 170494968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).