3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid

C16H19NO4 — CID 54350030

IUPAC3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
SMILESCC(=O)CCCCC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H19NO4/c1-12(18)4-2-3-5-15(19)17-14-9-6-13(7-10-14)8-11-16(20)21/h6-11H,2-5H2,1H3,(H,17,19)(H,20,21)
InChIKeyUFBPCUWOSSKCAV-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.87
Rot. Bonds8

About 3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid

3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid (PubChem CID 54350030) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
PubChem CID54350030
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
SMILESCC(=O)CCCCC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H19NO4/c1-12(18)4-2-3-5-15(19)17-14-9-6-13(7-10-14)8-11-16(20)21/h6-11H,2-5H2,1H3,(H,17,19)(H,20,21)
InChIKeyUFBPCUWOSSKCAV-UHFFFAOYSA-N
XLogP2.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
(Z)-3-[4-(pent-4-enoylamino)phenyl]prop-2-enoic acid
CID 129407556
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481
3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid
CID 70107822
(E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid
CID 115342324
N-[4-[(E)-2-phenylethenyl]phenyl]dodecanamide
CID 127035783
(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid
CID 115342286
(E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid
CID 103205841
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid
CID 115342388
(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid
CID 18690278

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid (CID 54350030) is 3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid is CC(=O)CCCCC(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is UFBPCUWOSSKCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12(18)4-2-3-5-15(19)17-14-9-6-13(7-10-14)8-11-16(20)21/h6-11H,2-5H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid?
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54350030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).