(3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone

C50H48O5 — CID 59816929

IUPAC(3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(C(=O)c7ccc(C)c(C)c7)cc6C)cc5)CCCCC4)cc3)c(C)c2)cc1C
InChIInChI=1S/C50H48O5/c1-32-10-11-37(28-33(32)2)48(51)39-13-24-46(35(4)30-39)54-43-19-15-41(16-20-43)50(26-8-7-9-27-50)42-17-21-44(22-18-42)55-47-25-14-40(31-36(47)5)49(52)38-12-23-45(53-6)34(3)29-38/h10-25,28-31H,7-9,26-27H2,1-6H3
InChIKeyBUYDGADICRCZOP-UHFFFAOYSA-N
MW728.93 g/mol
LogP12.53
Rot. Bonds11

About (3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone

(3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone (PubChem CID 59816929) has the molecular formula C50H48O5 and a molecular weight of 728.93 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone
PubChem CID59816929
Molecular FormulaC50H48O5
Molecular Weight728.93 g/mol
Exact Mass728.35
IUPAC Name(3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(C(=O)c7ccc(C)c(C)c7)cc6C)cc5)CCCCC4)cc3)c(C)c2)cc1C
InChIInChI=1S/C50H48O5/c1-32-10-11-37(28-33(32)2)48(51)39-13-24-46(35(4)30-39)54-43-19-15-41(16-20-43)50(26-8-7-9-27-50)42-17-21-44(22-18-42)55-47-25-14-40(31-36(47)5)49(52)38-12-23-45(53-6)34(3)29-38/h10-25,28-31H,7-9,26-27H2,1-6H3
InChIKeyBUYDGADICRCZOP-UHFFFAOYSA-N
XLogP12.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.93
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone (CID 59816929) is (3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone is COc1ccc(C(=O)c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(C(=O)c7ccc(C)c(C)c7)cc6C)cc5)CCCCC4)cc3)c(C)c2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone?
The InChIKey is BUYDGADICRCZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48O5/c1-32-10-11-37(28-33(32)2)48(51)39-13-24-46(35(4)30-39)54-43-19-15-41(16-20-43)50(26-8-7-9-27-50)42-17-21-44(22-18-42)55-47-25-14-40(31-36(47)5)49(52)38-12-23-45(53-6)34(3)29-38/h10-25,28-31H,7-9,26-27H2,1-6H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone?
(3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone has a molecular weight of 728.93 g/mol, XLogP of 12.53, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[4-[1-[4-[4-(4-methoxy-3-methylbenzoyl)-2-methylphenoxy]phenyl]cyclohexyl]phenoxy]-3-methylphenyl]methanone is sourced from PubChem (CID 59816929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).