(E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid

C30H28N2O4 — CID 118367686

IUPAC(E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4ncoc4c3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C30H28N2O4/c33-29(34)16-11-21-5-4-8-26(17-21)32(30(35)24-6-2-1-3-7-24)19-22-9-12-23(13-10-22)25-14-15-27-28(18-25)36-20-31-27/h4-5,8-18,20,24H,1-3,6-7,19H2,(H,33,34)/b16-11+
InChIKeyAGJGRVYFHVKMNW-LFIBNONCSA-N
MW480.56 g/mol
LogP6.71
Rot. Bonds7

About (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 118367686) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID118367686
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name(E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4ncoc4c3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C30H28N2O4/c33-29(34)16-11-21-5-4-8-26(17-21)32(30(35)24-6-2-1-3-7-24)19-22-9-12-23(13-10-22)25-14-15-27-28(18-25)36-20-31-27/h4-5,8-18,20,24H,1-3,6-7,19H2,(H,33,34)/b16-11+
InChIKeyAGJGRVYFHVKMNW-LFIBNONCSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid (CID 118367686) is (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4ncoc4c3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is AGJGRVYFHVKMNW-LFIBNONCSA-N. The full InChI is InChI=1S/C30H28N2O4/c33-29(34)16-11-21-5-4-8-26(17-21)32(30(35)24-6-2-1-3-7-24)19-22-9-12-23(13-10-22)25-14-15-27-28(18-25)36-20-31-27/h4-5,8-18,20,24H,1-3,6-7,19H2,(H,33,34)/b16-11+.
What are the key properties of (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[[4-(1,3-benzoxazol-6-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 (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).