3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine

C19H18IN — CID 71084702

IUPAC3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine
SMILESCc1cccc(-c2cncc(C3=CC[C@](C)(I)C=C3)c2)c1
InChIInChI=1S/C19H18IN/c1-14-4-3-5-16(10-14)18-11-17(12-21-13-18)15-6-8-19(2,20)9-7-15/h3-8,10-13H,9H2,1-2H3/t19-/m1/s1
InChIKeySWRMPRMCDRBKIC-LJQANCHMSA-N
MW387.26 g/mol
LogP5.59
Rot. Bonds2

About 3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine

3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine (PubChem CID 71084702) has the molecular formula C19H18IN and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine.

Molecular Properties

Compound Name3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine
PubChem CID71084702
Molecular FormulaC19H18IN
Molecular Weight387.26 g/mol
Exact Mass387.05
IUPAC Name3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine
SMILESCc1cccc(-c2cncc(C3=CC[C@](C)(I)C=C3)c2)c1
InChIInChI=1S/C19H18IN/c1-14-4-3-5-16(10-14)18-11-17(12-21-13-18)15-6-8-19(2,20)9-7-15/h3-8,10-13H,9H2,1-2H3/t19-/m1/s1
InChIKeySWRMPRMCDRBKIC-LJQANCHMSA-N
XLogP5.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.26
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine
CID 71084708
1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene
CID 145050039
3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine
CID 70667052
3-(3-methylphenyl)-5-(trifluoromethyl)pyridine
CID 59578611
3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine
CID 70670335
ethane;1-methyl-3-[3-[3-(3-methylphenyl)phenyl]phenyl]benzene
CID 90845848
1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
CID 66775610
methylidenephosphane;3-(3-methylphenyl)pyridine
CID 144875841
1,3-dimethyl-5-[3-methyl-5-[3-methyl-5-(3-methylphenyl)phenyl]phenyl]benzene
CID 140856009
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
4-cyclohexa-1,5-dien-1-yl-2-(3-methylphenyl)pyridine
CID 144573791
1-methyl-N-(3-methylphenyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175124759

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine?
The IUPAC name of 3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine (CID 71084702) is 3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine.
What is the SMILES notation for 3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine?
The canonical SMILES for 3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine is Cc1cccc(-c2cncc(C3=CC[C@](C)(I)C=C3)c2)c1.
What is the InChIKey of 3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine?
The InChIKey is SWRMPRMCDRBKIC-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18IN/c1-14-4-3-5-16(10-14)18-11-17(12-21-13-18)15-6-8-19(2,20)9-7-15/h3-8,10-13H,9H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine?
3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine has a molecular weight of 387.26 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-5-(3-methylphenyl)pyridine is sourced from PubChem (CID 71084702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).