3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid

C29H28FNO3 — CID 126696973

IUPAC3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(N(Cc2ccc(-c3ccccc3F)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C29H28FNO3/c30-27-12-5-4-11-26(27)23-16-13-22(14-17-23)20-31(29(34)24-8-2-1-3-9-24)25-10-6-7-21(19-25)15-18-28(32)33/h4-7,10-19,24H,1-3,8-9,20H2,(H,32,33)
InChIKeyKMARVLIWFNAMTG-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.70
Rot. Bonds7

About 3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid

3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 126696973) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
PubChem CID126696973
Molecular FormulaC29H28FNO3
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Name3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(N(Cc2ccc(-c3ccccc3F)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C29H28FNO3/c30-27-12-5-4-11-26(27)23-16-13-22(14-17-23)20-31(29(34)24-8-2-1-3-9-24)25-10-6-7-21(19-25)15-18-28(32)33/h4-7,10-19,24H,1-3,8-9,20H2,(H,32,33)
InChIKeyKMARVLIWFNAMTG-UHFFFAOYSA-N
XLogP6.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide
CID 158927064
(E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367846
(E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367947
3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 163876107
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
(E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 118367686
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
(E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367665
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10951379
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-fluoro-4-methylsulfonylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717023
(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 145278110
tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 85319699

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid (CID 126696973) is 3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(N(Cc2ccc(-c3ccccc3F)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of 3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is KMARVLIWFNAMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3/c30-27-12-5-4-11-26(27)23-16-13-22(14-17-23)20-31(29(34)24-8-2-1-3-9-24)25-10-6-7-21(19-25)15-18-28(32)33/h4-7,10-19,24H,1-3,8-9,20H2,(H,32,33).
What are the key properties of 3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?
3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 457.55 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 126696973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).