3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid

C30H28N2O4 — CID 163876107

IUPAC3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(N(Cc2ccc(-c3ccc4oncc4c3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C30H28N2O4/c33-29(34)16-11-21-5-4-8-27(17-21)32(30(35)24-6-2-1-3-7-24)20-22-9-12-23(13-10-22)25-14-15-28-26(18-25)19-31-36-28/h4-5,8-19,24H,1-3,6-7,20H2,(H,33,34)
InChIKeyPOZVPHMDXDSZJN-UHFFFAOYSA-N
MW480.56 g/mol
LogP6.71
Rot. Bonds7

About 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid

3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 163876107) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID163876107
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(N(Cc2ccc(-c3ccc4oncc4c3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C30H28N2O4/c33-29(34)16-11-21-5-4-8-27(17-21)32(30(35)24-6-2-1-3-7-24)20-22-9-12-23(13-10-22)25-14-15-28-26(18-25)19-31-36-28/h4-5,8-19,24H,1-3,6-7,20H2,(H,33,34)
InChIKeyPOZVPHMDXDSZJN-UHFFFAOYSA-N
XLogP6.71
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(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-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 118367686
(E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367947
(E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367665
3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 126696973
(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
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717080
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 118370782
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10117653
(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 145278110

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid (CID 163876107) is 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(N(Cc2ccc(-c3ccc4oncc4c3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is POZVPHMDXDSZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c33-29(34)16-11-21-5-4-8-27(17-21)32(30(35)24-6-2-1-3-7-24)20-22-9-12-23(13-10-22)25-14-15-28-26(18-25)19-31-36-28/h4-5,8-19,24H,1-3,6-7,20H2,(H,33,34).
What are the key properties of 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid?
3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 480.56 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 163876107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).