3-[4-(decanoylamino)phenyl]prop-2-enoic acid

C19H27NO3 — CID 70242495

IUPAC3-[4-(decanoylamino)phenyl]prop-2-enoic acid
SMILESCCCCCCCCCC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C19H27NO3/c1-2-3-4-5-6-7-8-9-18(21)20-17-13-10-16(11-14-17)12-15-19(22)23/h10-15H,2-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyACXHPHWHQQQLPZ-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.86
Rot. Bonds11

About 3-[4-(decanoylamino)phenyl]prop-2-enoic acid

3-[4-(decanoylamino)phenyl]prop-2-enoic acid (PubChem CID 70242495) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[4-(decanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(decanoylamino)phenyl]prop-2-enoic acid
PubChem CID70242495
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-[4-(decanoylamino)phenyl]prop-2-enoic acid
SMILESCCCCCCCCCC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C19H27NO3/c1-2-3-4-5-6-7-8-9-18(21)20-17-13-10-16(11-14-17)12-15-19(22)23/h10-15H,2-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyACXHPHWHQQQLPZ-UHFFFAOYSA-N
XLogP4.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
N-[4-[(E)-2-phenylethenyl]phenyl]dodecanamide
CID 127035783
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
N-(4-ethenylphenyl)hexanamide
CID 132540479
(Z)-3-[4-(pent-4-enoylamino)phenyl]prop-2-enoic acid
CID 129407556
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-(4-chlorophenyl)tridecanamide
CID 4195215
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099

Frequently Asked Questions

What is the IUPAC name of 3-[4-(decanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(decanoylamino)phenyl]prop-2-enoic acid (CID 70242495) is 3-[4-(decanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(decanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(decanoylamino)phenyl]prop-2-enoic acid is CCCCCCCCCC(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(decanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is ACXHPHWHQQQLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-3-4-5-6-7-8-9-18(21)20-17-13-10-16(11-14-17)12-15-19(22)23/h10-15H,2-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[4-(decanoylamino)phenyl]prop-2-enoic acid?
3-[4-(decanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 317.43 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(decanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70242495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).