ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid

C26H27NO3 — CID 170790898

IUPACethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
SMILESCC.Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C24H21NO3.C2H6/c1-17-7-9-18(10-8-17)16-25-24(28)22-14-19(11-12-23(26)27)13-21(15-22)20-5-3-2-4-6-20;1-2/h2-15H,16H2,1H3,(H,25,28)(H,26,27);1-2H3/b12-11+;
InChIKeyXJQYWARHWKNJMU-CALJPSDSSA-N
MW401.51 g/mol
LogP5.72
Rot. Bonds6

About ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid

ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid (PubChem CID 170790898) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Nameethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
PubChem CID170790898
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Nameethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
SMILESCC.Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C24H21NO3.C2H6/c1-17-7-9-18(10-8-17)16-25-24(28)22-14-19(11-12-23(26)27)13-21(15-22)20-5-3-2-4-6-20;1-2/h2-15H,16H2,1H3,(H,25,28)(H,26,27);1-2H3/b12-11+;
InChIKeyXJQYWARHWKNJMU-CALJPSDSSA-N
XLogP5.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
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-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
CID 170766335
methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoate
CID 170766347
(E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 170766319
3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide
CID 170766386
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate
CID 170766375
3,5-dihydroxy-N-[(4-methylphenyl)methyl]benzamide
CID 103891536
N-[(4-methylphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 17320578
3,5-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 835462
3-N-benzyl-1-N,5-dimethylbenzene-1,3-dicarboxamide
CID 143752516
5-(4-hydroxyphenyl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 58833166
N-[(4-methylphenyl)methyl]indolizine-2-carboxamide
CID 46388289

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
The IUPAC name of ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid (CID 170790898) is ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid.
What is the SMILES notation for ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
The canonical SMILES for ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid is CC.Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3)c2)cc1.
What is the InChIKey of ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
The InChIKey is XJQYWARHWKNJMU-CALJPSDSSA-N. The full InChI is InChI=1S/C24H21NO3.C2H6/c1-17-7-9-18(10-8-17)16-25-24(28)22-14-19(11-12-23(26)27)13-21(15-22)20-5-3-2-4-6-20;1-2/h2-15H,16H2,1H3,(H,25,28)(H,26,27);1-2H3/b12-11+;.
What are the key properties of ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid has a molecular weight of 401.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid is sourced from PubChem (CID 170790898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).