1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid

C29H33NO4 — CID 68654594

IUPAC1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)C=Cc2ccc(C(=C3CCCCCC3)c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C29H33NO4/c31-26-16-14-24(15-17-26)28(22-6-3-1-2-4-7-22)23-12-9-21(10-13-23)11-18-27(32)30-19-5-8-25(20-30)29(33)34/h9-18,25,31H,1-8,19-20H2,(H,33,34)
InChIKeyLHUATOCBPYWODS-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.88
Rot. Bonds5

About 1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid

1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 68654594) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID68654594
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)C=Cc2ccc(C(=C3CCCCCC3)c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C29H33NO4/c31-26-16-14-24(15-17-26)28(22-6-3-1-2-4-7-22)23-12-9-21(10-13-23)11-18-27(32)30-19-5-8-25(20-30)29(33)34/h9-18,25,31H,1-8,19-20H2,(H,33,34)
InChIKeyLHUATOCBPYWODS-UHFFFAOYSA-N
XLogP5.88
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985410
1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794677
tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
CID 68977222
1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688
(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925278
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 43355906
1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidine-3-carboxylic acid
CID 167868580
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpiperidine-3-carboxamide
CID 103195240
4-(3-oxo-3-piperidin-1-ylprop-1-enyl)benzamide
CID 77047625

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid (CID 68654594) is 1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)C=Cc2ccc(C(=C3CCCCCC3)c3ccc(O)cc3)cc2)C1.
What is the InChIKey of 1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is LHUATOCBPYWODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c31-26-16-14-24(15-17-26)28(22-6-3-1-2-4-7-22)23-12-9-21(10-13-23)11-18-27(32)30-19-5-8-25(20-30)29(33)34/h9-18,25,31H,1-8,19-20H2,(H,33,34).
What are the key properties of 1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 459.59 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 68654594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).