[2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone

C38H26O3 — CID 138600690

IUPAC[2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone
SMILESCOc1cccc(-c2cc3c4ccccc4c(-c4ccc(O)c(C(=O)c5ccccc5)c4)cc3c3ccccc23)c1
InChIInChI=1S/C38H26O3/c1-41-27-13-9-12-25(20-27)32-22-34-31-17-8-6-15-29(31)33(23-35(34)30-16-7-5-14-28(30)32)26-18-19-37(39)36(21-26)38(40)24-10-3-2-4-11-24/h2-23,39H,1H3
InChIKeyBAACLHACSSMRRH-UHFFFAOYSA-N
MW530.62 g/mol
LogP9.43
Rot. Bonds5

About [2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone

[2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone (PubChem CID 138600690) has the molecular formula C38H26O3 and a molecular weight of 530.62 g/mol. Its IUPAC name is [2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone
PubChem CID138600690
Molecular FormulaC38H26O3
Molecular Weight530.62 g/mol
Exact Mass530.19
IUPAC Name[2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone
SMILESCOc1cccc(-c2cc3c4ccccc4c(-c4ccc(O)c(C(=O)c5ccccc5)c4)cc3c3ccccc23)c1
InChIInChI=1S/C38H26O3/c1-41-27-13-9-12-25(20-27)32-22-34-31-17-8-6-15-29(31)33(23-35(34)30-16-7-5-14-28(30)32)26-18-19-37(39)36(21-26)38(40)24-10-3-2-4-11-24/h2-23,39H,1H3
InChIKeyBAACLHACSSMRRH-UHFFFAOYSA-N
XLogP9.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-(3-methoxyphenyl)benzoic acid
CID 4564140
(3-methoxyphenyl)-(3-phenylnaphthalen-1-yl)methanone
CID 44542422
(2-hydroxy-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 13466519
(4-methoxyphenyl)-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone
CID 90646653
CID 172864174
CID 172864174
CID 175499515
CID 175499515
2-(2-hydroxybenzoyl)-4-(3-methoxyphenyl)xanthen-9-one
CID 153408199
(4-hydroxyphenyl)-[2-(3-methoxyphenyl)naphthalen-1-yl]methanone
CID 19362229
[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-phenylmethanone
CID 15262738
[2-methoxy-3-(4-methoxyphenyl)phenyl]-phenylmethanone
CID 154019632
formaldehyde;bis((2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone);bis((2-hydroxy-4-methoxyphenyl)-phenylmethanone)
CID 158936805
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone?
The IUPAC name of [2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone (CID 138600690) is [2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone?
The canonical SMILES for [2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone is COc1cccc(-c2cc3c4ccccc4c(-c4ccc(O)c(C(=O)c5ccccc5)c4)cc3c3ccccc23)c1.
What is the InChIKey of [2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone?
The InChIKey is BAACLHACSSMRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O3/c1-41-27-13-9-12-25(20-27)32-22-34-31-17-8-6-15-29(31)33(23-35(34)30-16-7-5-14-28(30)32)26-18-19-37(39)36(21-26)38(40)24-10-3-2-4-11-24/h2-23,39H,1H3.
What are the key properties of [2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone?
[2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone has a molecular weight of 530.62 g/mol, XLogP of 9.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-[12-(3-methoxyphenyl)chrysen-6-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 138600690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).