(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid

C16H17NO3 — CID 45387395

IUPAC(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2CC=CCC2)cc1
InChIInChI=1S/C16H17NO3/c18-15(19)11-8-12-6-9-14(10-7-12)17-16(20)13-4-2-1-3-5-13/h1-2,6-11,13H,3-5H2,(H,17,20)(H,18,19)/b11-8+
InChIKeyWNPIAYJUDFTZCS-DHZHZOJOSA-N
MW271.32 g/mol
LogP3.08
Rot. Bonds4

About (E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 45387395) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID45387395
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2CC=CCC2)cc1
InChIInChI=1S/C16H17NO3/c18-15(19)11-8-12-6-9-14(10-7-12)17-16(20)13-4-2-1-3-5-13/h1-2,6-11,13H,3-5H2,(H,17,20)(H,18,19)/b11-8+
InChIKeyWNPIAYJUDFTZCS-DHZHZOJOSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]cyclohex-3-ene-1-carboxamide
CID 171577227
N-(4-acetamidophenyl)cyclohex-3-ene-1-carboxamide
CID 17394995
(1R)-N-(4-anilinophenyl)cyclohex-3-ene-1-carboxamide
CID 51927414
2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 80549745
2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]acetic acid
CID 24700813
(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 115342369
4-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]benzamide
CID 8885141
(1R)-N-(4-phenoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 8780376
N-(4-cyanophenyl)cyclohex-3-ene-1-carboxamide
CID 42908998
(E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid
CID 106740464
N-(4-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 18083778
3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76937453

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid (CID 45387395) is (E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2CC=CCC2)cc1.
What is the InChIKey of (E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is WNPIAYJUDFTZCS-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15(19)11-8-12-6-9-14(10-7-12)17-16(20)13-4-2-1-3-5-13/h1-2,6-11,13H,3-5H2,(H,17,20)(H,18,19)/b11-8+.
What are the key properties of (E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 45387395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).