2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid

C26H27NO3 — CID 85065123

IUPAC2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1cccc(C=CCn2cccc2C(=O)c2ccc(C)cc2)c1)C(=O)O
InChIInChI=1S/C26H27NO3/c1-3-22(26(29)30)18-21-8-4-7-20(17-21)9-5-15-27-16-6-10-24(27)25(28)23-13-11-19(2)12-14-23/h4-14,16-17,22H,3,15,18H2,1-2H3,(H,29,30)
InChIKeyNVYYUBHDAYGOAC-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.39
Rot. Bonds9

About 2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid

2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid (PubChem CID 85065123) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
PubChem CID85065123
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1cccc(C=CCn2cccc2C(=O)c2ccc(C)cc2)c1)C(=O)O
InChIInChI=1S/C26H27NO3/c1-3-22(26(29)30)18-21-8-4-7-20(17-21)9-5-15-27-16-6-10-24(27)25(28)23-13-11-19(2)12-14-23/h4-14,16-17,22H,3,15,18H2,1-2H3,(H,29,30)
InChIKeyNVYYUBHDAYGOAC-UHFFFAOYSA-N
XLogP5.39
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid (CID 85065123) is 2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid is CCC(Cc1cccc(C=CCn2cccc2C(=O)c2ccc(C)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid?
The InChIKey is NVYYUBHDAYGOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-3-22(26(29)30)18-21-8-4-7-20(17-21)9-5-15-27-16-6-10-24(27)25(28)23-13-11-19(2)12-14-23/h4-14,16-17,22H,3,15,18H2,1-2H3,(H,29,30).
What are the key properties of 2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid?
2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid has a molecular weight of 401.51 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 85065123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).