[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate

C24H22N2O4 — CID 166226439

IUPAC[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate
SMILESCOc1ccc(NC(=O)c2ccc(COC(=O)/C=C/c3cnccc3C)cc2)cc1
InChIInChI=1S/C24H22N2O4/c1-17-13-14-25-15-20(17)7-12-23(27)30-16-18-3-5-19(6-4-18)24(28)26-21-8-10-22(29-2)11-9-21/h3-15H,16H2,1-2H3,(H,26,28)/b12-7+
InChIKeyXTYXFAKTKQNXNP-KPKJPENVSA-N
MW402.45 g/mol
LogP4.41
Rot. Bonds7

About [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate

[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate (PubChem CID 166226439) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate
PubChem CID166226439
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate
SMILESCOc1ccc(NC(=O)c2ccc(COC(=O)/C=C/c3cnccc3C)cc2)cc1
InChIInChI=1S/C24H22N2O4/c1-17-13-14-25-15-20(17)7-12-23(27)30-16-18-3-5-19(6-4-18)24(28)26-21-8-10-22(29-2)11-9-21/h3-15H,16H2,1-2H3,(H,26,28)/b12-7+
InChIKeyXTYXFAKTKQNXNP-KPKJPENVSA-N
XLogP4.41
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate
CID 167814876
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 4-(carbamoylamino)benzoate
CID 24558009
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 2,5-dimethylfuran-3-carboxylate
CID 24557435
(4-bromophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 1214009
N-(4-methoxyphenyl)isoquinoline-6-carboxamide
CID 110485186
4-methoxy-N-[4-(pyridin-3-ylmethylamino)phenyl]benzamide
CID 112983018
[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate
CID 7981070
N-(3-formyl-4-pyridinyl)-4-methoxybenzamide
CID 170144141
3-methoxy-N-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]benzamide
CID 167924078
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
[4-[(4-methoxybenzoyl)amino]phenyl]methanesulfonyl chloride
CID 141453398
4-hydrazinyl-N-(4-methoxyphenyl)benzamide
CID 62237684

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate (CID 166226439) is [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate is COc1ccc(NC(=O)c2ccc(COC(=O)/C=C/c3cnccc3C)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate?
The InChIKey is XTYXFAKTKQNXNP-KPKJPENVSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-17-13-14-25-15-20(17)7-12-23(27)30-16-18-3-5-19(6-4-18)24(28)26-21-8-10-22(29-2)11-9-21/h3-15H,16H2,1-2H3,(H,26,28)/b12-7+.
What are the key properties of [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate?
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 166226439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).