1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole

C34H27NO3S — CID 101099719

IUPAC1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole
SMILESCOc1ccc(-n2c(C#C/C(=C/c3ccccc3)S(=O)(=O)c3ccc(C)cc3)ccc2-c2ccccc2)cc1
InChIInChI=1S/C34H27NO3S/c1-26-13-21-32(22-14-26)39(36,37)33(25-27-9-5-3-6-10-27)23-17-30-18-24-34(28-11-7-4-8-12-28)35(30)29-15-19-31(38-2)20-16-29/h3-16,18-22,24-25H,1-2H3/b33-25-
InChIKeyAHSMAGRSXKDNPY-IVQJCJPDSA-N
MW529.66 g/mol
LogP7.33
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole

1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole (PubChem CID 101099719) has the molecular formula C34H27NO3S and a molecular weight of 529.66 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole
PubChem CID101099719
Molecular FormulaC34H27NO3S
Molecular Weight529.66 g/mol
Exact Mass529.17
IUPAC Name1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole
SMILESCOc1ccc(-n2c(C#C/C(=C/c3ccccc3)S(=O)(=O)c3ccc(C)cc3)ccc2-c2ccccc2)cc1
InChIInChI=1S/C34H27NO3S/c1-26-13-21-32(22-14-26)39(36,37)33(25-27-9-5-3-6-10-27)23-17-30-18-24-34(28-11-7-4-8-12-28)35(30)29-15-19-31(38-2)20-16-29/h3-16,18-22,24-25H,1-2H3/b33-25-
InChIKeyAHSMAGRSXKDNPY-IVQJCJPDSA-N
XLogP7.33
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-1-(4-methylphenyl)-3,5-diphenylpyrrole
CID 12995302
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1H-imidazol-2-one
CID 24786909
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole
CID 101384824
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
1,2-bis(4-methylphenyl)-5-[4-[(E)-2-phenylethenyl]phenyl]pyrrole;(E)-but-2-ene
CID 160992457
2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole
CID 23635012

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole (CID 101099719) is 1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole is COc1ccc(-n2c(C#C/C(=C/c3ccccc3)S(=O)(=O)c3ccc(C)cc3)ccc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole?
The InChIKey is AHSMAGRSXKDNPY-IVQJCJPDSA-N. The full InChI is InChI=1S/C34H27NO3S/c1-26-13-21-32(22-14-26)39(36,37)33(25-27-9-5-3-6-10-27)23-17-30-18-24-34(28-11-7-4-8-12-28)35(30)29-15-19-31(38-2)20-16-29/h3-16,18-22,24-25H,1-2H3/b33-25-.
What are the key properties of 1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole?
1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole has a molecular weight of 529.66 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole is sourced from PubChem (CID 101099719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).