2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide

C30H31FN2O — CID 145010275

IUPAC2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide
SMILESC=C(C)/C(=C(/C)CC)c1cc(C2=NC(C)=C(C(=O)C#N)C2C)ccc1Cc1cc(C)ccc1F
InChIInChI=1S/C30H31FN2O/c1-8-19(5)28(17(2)3)25-15-23(30-20(6)29(21(7)33-30)27(34)16-32)11-10-22(25)14-24-13-18(4)9-12-26(24)31/h9-13,15,20H,2,8,14H2,1,3-7H3/b28-19+
InChIKeyMWHUDPNKLJADDI-TURZUDJPSA-N
MW454.59 g/mol
LogP7.29
Rot. Bonds7

About 2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide

2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide (PubChem CID 145010275) has the molecular formula C30H31FN2O and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide.

Molecular Properties

Compound Name2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide
PubChem CID145010275
Molecular FormulaC30H31FN2O
Molecular Weight454.59 g/mol
Exact Mass454.24
IUPAC Name2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide
SMILESC=C(C)/C(=C(/C)CC)c1cc(C2=NC(C)=C(C(=O)C#N)C2C)ccc1Cc1cc(C)ccc1F
InChIInChI=1S/C30H31FN2O/c1-8-19(5)28(17(2)3)25-15-23(30-20(6)29(21(7)33-30)27(34)16-32)11-10-22(25)14-24-13-18(4)9-12-26(24)31/h9-13,15,20H,2,8,14H2,1,3-7H3/b28-19+
InChIKeyMWHUDPNKLJADDI-TURZUDJPSA-N
XLogP7.29
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 78429684
4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 78431387
4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile
CID 54176122
4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile
CID 91239857
(5E)-1-(4-fluorophenyl)-8-imino-6-methyl-11-methylidene-7-oxo-9,10-dihydrobenzo[9]annulene-3-carbonitrile
CID 126661729
1-[2-[3-[(Z)-but-2-en-2-yl]-4-methylphenyl]-5-methyl-3H-pyrrol-4-yl]butan-1-one;1,1,1-trifluoro-4-methylpentane
CID 144039534
(4S,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960163
(4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960164
(4S,7S)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960165
(4R,7S)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960166
(4S,7R)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6967802
(4R,7R)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6967803

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide?
The IUPAC name of 2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide (CID 145010275) is 2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide.
What is the SMILES notation for 2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide?
The canonical SMILES for 2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide is C=C(C)/C(=C(/C)CC)c1cc(C2=NC(C)=C(C(=O)C#N)C2C)ccc1Cc1cc(C)ccc1F.
What is the InChIKey of 2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide?
The InChIKey is MWHUDPNKLJADDI-TURZUDJPSA-N. The full InChI is InChI=1S/C30H31FN2O/c1-8-19(5)28(17(2)3)25-15-23(30-20(6)29(21(7)33-30)27(34)16-32)11-10-22(25)14-24-13-18(4)9-12-26(24)31/h9-13,15,20H,2,8,14H2,1,3-7H3/b28-19+.
What are the key properties of 2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide?
2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide has a molecular weight of 454.59 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide is sourced from PubChem (CID 145010275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).