3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid

C17H17NO3 — CID 9187845

IUPAC3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)cc1
InChIInChI=1S/C17H17NO3/c1-10-4-6-13(7-5-10)8-9-14(19)15-11(2)16(17(20)21)18-12(15)3/h4-9,18H,1-3H3,(H,20,21)/b9-8+
InChIKeyOTAQVHNVPWKTET-CMDGGOBGSA-N
MW283.33 g/mol
LogP3.53
Rot. Bonds4

About 3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 9187845) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID9187845
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)cc1
InChIInChI=1S/C17H17NO3/c1-10-4-6-13(7-5-10)8-9-14(19)15-11(2)16(17(20)21)18-12(15)3/h4-9,18H,1-3H3,(H,20,21)/b9-8+
InChIKeyOTAQVHNVPWKTET-CMDGGOBGSA-N
XLogP3.53
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.53
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

3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187821
4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187827
4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187938
3,5-dimethyl-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187823
4-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187876
4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9188020
ethyl 3,5-dimethyl-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211611
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9187759
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188037

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid (CID 9187845) is 3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid is Cc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)cc1.
What is the InChIKey of 3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is OTAQVHNVPWKTET-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-4-6-13(7-5-10)8-9-14(19)15-11(2)16(17(20)21)18-12(15)3/h4-9,18H,1-3H3,(H,20,21)/b9-8+.
What are the key properties of 3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 9187845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).