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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Related Compounds

4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
[1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium
CID 145494132
ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477852
4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477754
1-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 765227
3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole
CID 145494199
prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate
CID 91681572
1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone
CID 142213591
2-methyl-6-[[3-[(4-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 22241403
1-methyl-2-[(3-methylphenoxy)methyl]benzene
CID 60627935
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425

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).