4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid

C25H27BrO4 — CID 87603829

IUPAC4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid
SMILESCOc1c(C=CC(=O)c2ccc(Br)cc2)c(C)c(C)c(C(=O)O)c1C1CCCCC1
InChIInChI=1S/C25H27BrO4/c1-15-16(2)22(25(28)29)23(18-7-5-4-6-8-18)24(30-3)20(15)13-14-21(27)17-9-11-19(26)12-10-17/h9-14,18H,4-8H2,1-3H3,(H,28,29)
InChIKeyWDJIUBHIGYKOQT-UHFFFAOYSA-N
MW471.39 g/mol
LogP6.72
Rot. Bonds6

About 4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid

4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid (PubChem CID 87603829) has the molecular formula C25H27BrO4 and a molecular weight of 471.39 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid
PubChem CID87603829
Molecular FormulaC25H27BrO4
Molecular Weight471.39 g/mol
Exact Mass470.11
IUPAC Name4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid
SMILESCOc1c(C=CC(=O)c2ccc(Br)cc2)c(C)c(C)c(C(=O)O)c1C1CCCCC1
InChIInChI=1S/C25H27BrO4/c1-15-16(2)22(25(28)29)23(18-7-5-4-6-8-18)24(30-3)20(15)13-14-21(27)17-9-11-19(26)12-10-17/h9-14,18H,4-8H2,1-3H3,(H,28,29)
InChIKeyWDJIUBHIGYKOQT-UHFFFAOYSA-N
XLogP6.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid?
The IUPAC name of 4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid (CID 87603829) is 4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid?
The canonical SMILES for 4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid is COc1c(C=CC(=O)c2ccc(Br)cc2)c(C)c(C)c(C(=O)O)c1C1CCCCC1.
What is the InChIKey of 4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid?
The InChIKey is WDJIUBHIGYKOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrO4/c1-15-16(2)22(25(28)29)23(18-7-5-4-6-8-18)24(30-3)20(15)13-14-21(27)17-9-11-19(26)12-10-17/h9-14,18H,4-8H2,1-3H3,(H,28,29).
What are the key properties of 4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid?
4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid has a molecular weight of 471.39 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid is sourced from PubChem (CID 87603829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).