2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran

C30H28ClIO — CID 175304911

IUPAC2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran
SMILESC1=CCOC=C1.CC1(c2ccc(Cl)cc2)CC(I)C2c3ccc4ccccc4c3C=CC2C1
InChIInChI=1S/C25H22ClI.C5H6O/c1-25(18-8-10-19(26)11-9-18)14-17-7-12-21-20-5-3-2-4-16(20)6-13-22(21)24(17)23(27)15-25;1-2-4-6-5-3-1/h2-13,17,23-24H,14-15H2,1H3;1-4H,5H2
InChIKeyVPZHCRQSDHVDNO-UHFFFAOYSA-N
MW566.91 g/mol
LogP8.86
Rot. Bonds1

About 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran

2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran (PubChem CID 175304911) has the molecular formula C30H28ClIO and a molecular weight of 566.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran
PubChem CID175304911
Molecular FormulaC30H28ClIO
Molecular Weight566.91 g/mol
Exact Mass566.09
IUPAC Name2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran
SMILESC1=CCOC=C1.CC1(c2ccc(Cl)cc2)CC(I)C2c3ccc4ccccc4c3C=CC2C1
InChIInChI=1S/C25H22ClI.C5H6O/c1-25(18-8-10-19(26)11-9-18)14-17-7-12-21-20-5-3-2-4-16(20)6-13-22(21)24(17)23(27)15-25;1-2-4-6-5-3-1/h2-13,17,23-24H,14-15H2,1H3;1-4H,5H2
InChIKeyVPZHCRQSDHVDNO-UHFFFAOYSA-N
XLogP8.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 58.86
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'}

Analyze 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene
CID 175304912
[4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran
CID 174433137
bis[(3R)-3H-cyclopenta[a]naphthalen-3-yl]-dimethylsilane
CID 101485885
bis[(3S)-3H-cyclopenta[a]naphthalen-3-yl]-dimethylsilane
CID 101485886
2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane
CID 174395406
4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran
CID 174819052
2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride
CID 174900500
(3R)-3-[2-[(3R)-3H-cyclopenta[a]naphthalen-3-yl]propan-2-yl]-3H-cyclopenta[a]naphthalene
CID 101485883
1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene
CID 174859891
N-(2,4,4a,12a-tetrahydro-1H-chrysen-3-ylidene)hydroxylamine
CID 174852254
4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene
CID 175302856
(1R)-1,3-bis(4-chlorophenyl)-1-methylbenzo[f]chromene
CID 139079231

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran?
The IUPAC name of 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran (CID 175304911) is 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran.
What is the SMILES notation for 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran?
The canonical SMILES for 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran is C1=CCOC=C1.CC1(c2ccc(Cl)cc2)CC(I)C2c3ccc4ccccc4c3C=CC2C1.
What is the InChIKey of 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran?
The InChIKey is VPZHCRQSDHVDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClI.C5H6O/c1-25(18-8-10-19(26)11-9-18)14-17-7-12-21-20-5-3-2-4-16(20)6-13-22(21)24(17)23(27)15-25;1-2-4-6-5-3-1/h2-13,17,23-24H,14-15H2,1H3;1-4H,5H2.
What are the key properties of 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran?
2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran has a molecular weight of 566.91 g/mol, XLogP of 8.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene;2H-pyran is sourced from PubChem (CID 175304911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).