(3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone

C34H26O3 — CID 102338879

IUPAC(3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone
SMILESCOc1cccc(C(=O)c2c(-c3cccc(OC)c3)c3c4ccccc4c(C)cc3c3ccccc23)c1
InChIInChI=1S/C34H26O3/c1-21-18-30-27-15-5-7-17-29(27)33(34(35)23-11-9-13-25(20-23)37-3)31(22-10-8-12-24(19-22)36-2)32(30)28-16-6-4-14-26(21)28/h4-20H,1-3H3
InChIKeyCHYRBLKSNOWYIL-UHFFFAOYSA-N
MW482.58 g/mol
LogP8.37
Rot. Bonds5

About (3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone

(3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone (PubChem CID 102338879) has the molecular formula C34H26O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is (3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone
PubChem CID102338879
Molecular FormulaC34H26O3
Molecular Weight482.58 g/mol
Exact Mass482.19
IUPAC Name(3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone
SMILESCOc1cccc(C(=O)c2c(-c3cccc(OC)c3)c3c4ccccc4c(C)cc3c3ccccc23)c1
InChIInChI=1S/C34H26O3/c1-21-18-30-27-15-5-7-17-29(27)33(34(35)23-11-9-13-25(20-23)37-3)31(22-10-8-12-24(19-22)36-2)32(30)28-16-6-4-14-26(21)28/h4-20H,1-3H3
InChIKeyCHYRBLKSNOWYIL-UHFFFAOYSA-N
XLogP8.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 21435338
(3-methoxyphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43159799
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
[3-(4-methoxy-3-methylphenyl)phenyl]-(3-methoxyphenyl)methanone
CID 56970113
(3-methoxyphenyl)-(3-phenylnaphthalen-1-yl)methanone
CID 44542422
3-methoxy-4-(3-methoxyphenyl)-5-methylbenzoic acid
CID 54308818
(3-methoxyphenyl)-(2-methylquinolin-4-yl)methanone
CID 105078324
(3-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10902719
3-(3-methoxyphenyl)-1-methylnaphthalene
CID 59399504
2-(3-methoxyphenyl)-1,3,5-trimethylbenzene
CID 66916575
[2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone
CID 138600690
3-(3-methoxyphenyl)-2-(4-methylphenyl)-1-benzofuran
CID 135057387

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone (CID 102338879) is (3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone is COc1cccc(C(=O)c2c(-c3cccc(OC)c3)c3c4ccccc4c(C)cc3c3ccccc23)c1.
What is the InChIKey of (3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone?
The InChIKey is CHYRBLKSNOWYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O3/c1-21-18-30-27-15-5-7-17-29(27)33(34(35)23-11-9-13-25(20-23)37-3)31(22-10-8-12-24(19-22)36-2)32(30)28-16-6-4-14-26(21)28/h4-20H,1-3H3.
What are the key properties of (3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone?
(3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone has a molecular weight of 482.58 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[5-(3-methoxyphenyl)-12-methylchrysen-6-yl]methanone is sourced from PubChem (CID 102338879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).