[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate

C30H28O4 — CID 163728001

IUPAC[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC2=CCC(c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)C=C2)cc1C
InChIInChI=1S/C30H28O4/c1-19-5-7-25(17-21(19)3)29(31)33-27-13-9-23(10-14-27)24-11-15-28(16-12-24)34-30(32)26-8-6-20(2)22(4)18-26/h5-11,13-18,24H,12H2,1-4H3
InChIKeyKXFYELYWCLFIGZ-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.92
Rot. Bonds5

About [4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate

[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate (PubChem CID 163728001) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is [4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate
PubChem CID163728001
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC2=CCC(c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)C=C2)cc1C
InChIInChI=1S/C30H28O4/c1-19-5-7-25(17-21(19)3)29(31)33-27-13-9-23(10-14-27)24-11-15-28(16-12-24)34-30(32)26-8-6-20(2)22(4)18-26/h5-11,13-18,24H,12H2,1-4H3
InChIKeyKXFYELYWCLFIGZ-UHFFFAOYSA-N
XLogP6.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate?
The IUPAC name of [4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate (CID 163728001) is [4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate.
What is the SMILES notation for [4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate?
The canonical SMILES for [4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OC2=CCC(c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)C=C2)cc1C.
What is the InChIKey of [4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate?
The InChIKey is KXFYELYWCLFIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4/c1-19-5-7-25(17-21(19)3)29(31)33-27-13-9-23(10-14-27)24-11-15-28(16-12-24)34-30(32)26-8-6-20(2)22(4)18-26/h5-11,13-18,24H,12H2,1-4H3.
What are the key properties of [4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate?
[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate has a molecular weight of 452.55 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate is sourced from PubChem (CID 163728001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).