methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate

C20H19NO4 — CID 163207808

IUPACmethyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CNC(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C20H19NO4/c1-14(22)17-8-10-18(11-9-17)20(24)21-13-16-5-3-15(4-6-16)7-12-19(23)25-2/h3-12H,13H2,1-2H3,(H,21,24)/b12-7+
InChIKeyWBPFSZKRVPRGDT-KPKJPENVSA-N
MW337.38 g/mol
LogP3.01
Rot. Bonds6

About methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate (PubChem CID 163207808) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate
PubChem CID163207808
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CNC(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C20H19NO4/c1-14(22)17-8-10-18(11-9-17)20(24)21-13-16-5-3-15(4-6-16)7-12-19(23)25-2/h3-12H,13H2,1-2H3,(H,21,24)/b12-7+
InChIKeyWBPFSZKRVPRGDT-KPKJPENVSA-N
XLogP3.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.01
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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Related Compounds

methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoate
CID 170766347
2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate
CID 20667127
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457612
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 91650936
4-[3-(4-acetamidophenyl)prop-2-enoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 126807088

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate (CID 163207808) is methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CNC(=O)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate?
The InChIKey is WBPFSZKRVPRGDT-KPKJPENVSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14(22)17-8-10-18(11-9-17)20(24)21-13-16-5-3-15(4-6-16)7-12-19(23)25-2/h3-12H,13H2,1-2H3,(H,21,24)/b12-7+.
What are the key properties of methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 163207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).