(2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate

C22H23NO3 — CID 52567173

IUPAC(2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
SMILESCc1ccc(C)c(OC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1C
InChIInChI=1S/C22H23NO3/c1-14-4-5-15(2)21(16(14)3)26-20(24)13-8-17-6-9-18(10-7-17)22(25)23-19-11-12-19/h4-10,13,19H,11-12H2,1-3H3,(H,23,25)/b13-8+
InChIKeyPRHBEEBAIHINQL-MDWZMJQESA-N
MW349.43 g/mol
LogP4.12
Rot. Bonds5

About (2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate

(2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate (PubChem CID 52567173) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
PubChem CID52567173
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
SMILESCc1ccc(C)c(OC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1C
InChIInChI=1S/C22H23NO3/c1-14-4-5-15(2)21(16(14)3)26-20(24)13-8-17-6-9-18(10-7-17)22(25)23-19-11-12-19/h4-10,13,19H,11-12H2,1-3H3,(H,23,25)/b13-8+
InChIKeyPRHBEEBAIHINQL-MDWZMJQESA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970
(4-acetamidophenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 35737555
(2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7935420
(3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 55642993
N-cyclopropyl-4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 31829368
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
N-cyclopropyl-4-[(E)-3-(3-methoxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 35556653
N-cyclopropyl-4-[3-[2-(2-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 55907831
4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917
methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 46569343

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate?
The IUPAC name of (2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate (CID 52567173) is (2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate is Cc1ccc(C)c(OC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate?
The InChIKey is PRHBEEBAIHINQL-MDWZMJQESA-N. The full InChI is InChI=1S/C22H23NO3/c1-14-4-5-15(2)21(16(14)3)26-20(24)13-8-17-6-9-18(10-7-17)22(25)23-19-11-12-19/h4-10,13,19H,11-12H2,1-3H3,(H,23,25)/b13-8+.
What are the key properties of (2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate?
(2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 52567173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).