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

C24H21NO3 — CID 170766335

IUPAC(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C24H21NO3/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/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b12-11+
InChIKeyGHLAEROLYBFYMD-VAWYXSNFSA-N
MW371.44 g/mol
LogP4.69
Rot. Bonds6

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

(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid (PubChem CID 170766335) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
PubChem CID170766335
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C24H21NO3/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/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b12-11+
InChIKeyGHLAEROLYBFYMD-VAWYXSNFSA-N
XLogP4.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.69
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

ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
CID 170790898
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 (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid (CID 170766335) is (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid is Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3)c2)cc1.
What is the InChIKey of (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
The InChIKey is GHLAEROLYBFYMD-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H21NO3/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/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b12-11+.
What are the key properties of (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid has a molecular weight of 371.44 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid is sourced from PubChem (CID 170766335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).