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

C20H23NO4 — CID 9187827

IUPAC4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCOc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)cc1
InChIInChI=1S/C20H23NO4/c1-4-5-12-25-16-9-6-15(7-10-16)8-11-17(22)18-13(2)19(20(23)24)21-14(18)3/h6-11,21H,4-5,12H2,1-3H3,(H,23,24)/b11-8+
InChIKeyDMNSADVRWHKTJZ-DHZHZOJOSA-N
MW341.41 g/mol
LogP4.40
Rot. Bonds8

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

4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 9187827) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID9187827
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCOc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)cc1
InChIInChI=1S/C20H23NO4/c1-4-5-12-25-16-9-6-15(7-10-16)8-11-17(22)18-13(2)19(20(23)24)21-14(18)3/h6-11,21H,4-5,12H2,1-3H3,(H,23,24)/b11-8+
InChIKeyDMNSADVRWHKTJZ-DHZHZOJOSA-N
XLogP4.40
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187845
3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187821
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
CID 89141541
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567476
4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187938
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187926
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 9187827) is 4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is CCCCOc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)cc1.
What is the InChIKey of 4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is DMNSADVRWHKTJZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-5-12-25-16-9-6-15(7-10-16)8-11-17(22)18-13(2)19(20(23)24)21-14(18)3/h6-11,21H,4-5,12H2,1-3H3,(H,23,24)/b11-8+.
What are the key properties of 4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 9187827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).