4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene

C25H22O — CID 174522262

IUPAC4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene
SMILESCOc1cccc(C2CCCc3ccc4c(ccc5ccccc54)c32)c1
InChIInChI=1S/C25H22O/c1-26-20-9-4-8-19(16-20)22-11-5-7-18-13-14-23-21-10-3-2-6-17(21)12-15-24(23)25(18)22/h2-4,6,8-10,12-16,22H,5,7,11H2,1H3
InChIKeyMPTBNHYIYAROPI-UHFFFAOYSA-N
MW338.45 g/mol
LogP6.47
Rot. Bonds2

About 4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene

4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene (PubChem CID 174522262) has the molecular formula C25H22O and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene
PubChem CID174522262
Molecular FormulaC25H22O
Molecular Weight338.45 g/mol
Exact Mass338.17
IUPAC Name4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene
SMILESCOc1cccc(C2CCCc3ccc4c(ccc5ccccc54)c32)c1
InChIInChI=1S/C25H22O/c1-26-20-9-4-8-19(16-20)22-11-5-7-18-13-14-23-21-10-3-2-6-17(21)12-15-24(23)25(18)22/h2-4,6,8-10,12-16,22H,5,7,11H2,1H3
InChIKeyMPTBNHYIYAROPI-UHFFFAOYSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline
CID 174315423
2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one
CID 174377397
1,2,3,4-tetrahydrochrysen-4-ylmethanamine
CID 174766755
4-cyclohexyl-1,2,3,4-tetrahydrochrysene
CID 174613496
(2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol
CID 44591461
1-(1,2,3,4-tetrahydrochrysen-4-yl)acridin-3-ol;hydrochloride
CID 174402919
3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine
CID 174281415
tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate
CID 174507858
ethyl 2-[2-(3-methoxyphenyl)cyclopentylidene]acetate
CID 54452584
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
7-methoxyquinoline;1,2,3,4-tetrahydrochrysene
CID 174377891
(NZ)-N-[2-(3-methoxyphenyl)cyclohexylidene]hydroxylamine
CID 6183979

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene (CID 174522262) is 4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene is COc1cccc(C2CCCc3ccc4c(ccc5ccccc54)c32)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene?
The InChIKey is MPTBNHYIYAROPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O/c1-26-20-9-4-8-19(16-20)22-11-5-7-18-13-14-23-21-10-3-2-6-17(21)12-15-24(23)25(18)22/h2-4,6,8-10,12-16,22H,5,7,11H2,1H3.
What are the key properties of 4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene?
4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene has a molecular weight of 338.45 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174522262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).