4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid

C28H23NO3 — CID 145494168

IUPAC4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid
SMILESCC#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccccc2C)c1
InChIInChI=1S/C28H23NO3/c1-3-7-23-17-29(25-14-12-21(13-15-25)28(30)31)18-27(23)22-10-6-11-26(16-22)32-19-24-9-5-4-8-20(24)2/h4-6,8-18H,19H2,1-2H3,(H,30,31)
InChIKeyCWVCDEHCCXNZQU-UHFFFAOYSA-N
MW421.50 g/mol
LogP6.10
Rot. Bonds6

About 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid

4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid (PubChem CID 145494168) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid
PubChem CID145494168
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid
SMILESCC#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccccc2C)c1
InChIInChI=1S/C28H23NO3/c1-3-7-23-17-29(25-14-12-21(13-15-25)28(30)31)18-27(23)22-10-6-11-26(16-22)32-19-24-9-5-4-8-20(24)2/h4-6,8-18H,19H2,1-2H3,(H,30,31)
InChIKeyCWVCDEHCCXNZQU-UHFFFAOYSA-N
XLogP6.10
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid (CID 145494168) is 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid is CC#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccccc2C)c1.
What is the InChIKey of 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid?
The InChIKey is CWVCDEHCCXNZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3/c1-3-7-23-17-29(25-14-12-21(13-15-25)28(30)31)18-27(23)22-10-6-11-26(16-22)32-19-24-9-5-4-8-20(24)2/h4-6,8-18H,19H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid?
4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 145494168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).