(3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate

C20H18N2O4 — CID 55642993

IUPAC(3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
SMILESNC(=O)c1cccc(OC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1
InChIInChI=1S/C20H18N2O4/c21-19(24)15-2-1-3-17(12-15)26-18(23)11-6-13-4-7-14(8-5-13)20(25)22-16-9-10-16/h1-8,11-12,16H,9-10H2,(H2,21,24)(H,22,25)/b11-6+
InChIKeyYGDIELZXSGQHHU-IZZDOVSWSA-N
MW350.37 g/mol
LogP2.30
Rot. Bonds6

About (3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate

(3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate (PubChem CID 55642993) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
PubChem CID55642993
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
SMILESNC(=O)c1cccc(OC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1
InChIInChI=1S/C20H18N2O4/c21-19(24)15-2-1-3-17(12-15)26-18(23)11-6-13-4-7-14(8-5-13)20(25)22-16-9-10-16/h1-8,11-12,16H,9-10H2,(H2,21,24)(H,22,25)/b11-6+
InChIKeyYGDIELZXSGQHHU-IZZDOVSWSA-N
XLogP2.30
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 35737555
ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970
(2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 52567173
4-[3-(3-cyclopentyloxyanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 55564049
4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 55800283
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169
N-cyclopropyl-4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 31829368
N-cyclopropyl-3-methoxybenzamide
CID 900156
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate?
The IUPAC name of (3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate (CID 55642993) is (3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate is NC(=O)c1cccc(OC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1.
What is the InChIKey of (3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate?
The InChIKey is YGDIELZXSGQHHU-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H18N2O4/c21-19(24)15-2-1-3-17(12-15)26-18(23)11-6-13-4-7-14(8-5-13)20(25)22-16-9-10-16/h1-8,11-12,16H,9-10H2,(H2,21,24)(H,22,25)/b11-6+.
What are the key properties of (3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate?
(3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55642993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).