(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid

C16H19NO3 — CID 81488602

IUPAC(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)NCCC2CC2)cc1/C=C/C(=O)O
InChIInChI=1S/C16H19NO3/c1-11-2-5-14(10-13(11)6-7-15(18)19)16(20)17-9-8-12-3-4-12/h2,5-7,10,12H,3-4,8-9H2,1H3,(H,17,20)(H,18,19)/b7-6+
InChIKeyYNHXXAQCWHPNMX-VOTSOKGWSA-N
MW273.33 g/mol
LogP2.62
Rot. Bonds6

About (E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 81488602) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
PubChem CID81488602
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)NCCC2CC2)cc1/C=C/C(=O)O
InChIInChI=1S/C16H19NO3/c1-11-2-5-14(10-13(11)6-7-15(18)19)16(20)17-9-8-12-3-4-12/h2,5-7,10,12H,3-4,8-9H2,1H3,(H,17,20)(H,18,19)/b7-6+
InChIKeyYNHXXAQCWHPNMX-VOTSOKGWSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.62
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

(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908
(E)-3-[2-methyl-5-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81460577
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81488598
(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475820
(E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475619
N-(2-cyclopentylethyl)-3-hydroxy-4-methylbenzamide
CID 54932367
(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476873
N-(2-cyclopentylethyl)-4-fluoro-3-methylbenzamide
CID 63212188
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid
CID 77052514
N-(3-cyclopropylpropyl)-4-hydroxy-3-methylbenzamide
CID 103957172

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid (CID 81488602) is (E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid is Cc1ccc(C(=O)NCCC2CC2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is YNHXXAQCWHPNMX-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-2-5-14(10-13(11)6-7-15(18)19)16(20)17-9-8-12-3-4-12/h2,5-7,10,12H,3-4,8-9H2,1H3,(H,17,20)(H,18,19)/b7-6+.
What are the key properties of (E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81488602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).