[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate

C24H23ClO4 — CID 78237975

IUPAC[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC2CCC3C(=O)C(c4ccc(Cl)cc4)=COC3C2)cc1C
InChIInChI=1S/C24H23ClO4/c1-14-3-4-17(11-15(14)2)24(27)29-19-9-10-20-22(12-19)28-13-21(23(20)26)16-5-7-18(25)8-6-16/h3-8,11,13,19-20,22H,9-10,12H2,1-2H3
InChIKeyRKTTYGZYJMYDOL-UHFFFAOYSA-N
MW410.90 g/mol
LogP5.29
Rot. Bonds3

About [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate

[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate (PubChem CID 78237975) has the molecular formula C24H23ClO4 and a molecular weight of 410.90 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate
PubChem CID78237975
Molecular FormulaC24H23ClO4
Molecular Weight410.90 g/mol
Exact Mass410.13
IUPAC Name[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC2CCC3C(=O)C(c4ccc(Cl)cc4)=COC3C2)cc1C
InChIInChI=1S/C24H23ClO4/c1-14-3-4-17(11-15(14)2)24(27)29-19-9-10-20-22(12-19)28-13-21(23(20)26)16-5-7-18(25)8-6-16/h3-8,11,13,19-20,22H,9-10,12H2,1-2H3
InChIKeyRKTTYGZYJMYDOL-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
CID 78211601
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 78236613
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236561
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate
CID 78256188
propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78221999
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
CID 78236614
[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
CID 78255167
propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 78237574
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
CID 78236551
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate
CID 78237804
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
CID 78226165
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate
CID 78221899

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate (CID 78237975) is [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OC2CCC3C(=O)C(c4ccc(Cl)cc4)=COC3C2)cc1C.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate?
The InChIKey is RKTTYGZYJMYDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO4/c1-14-3-4-17(11-15(14)2)24(27)29-19-9-10-20-22(12-19)28-13-21(23(20)26)16-5-7-18(25)8-6-16/h3-8,11,13,19-20,22H,9-10,12H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate?
[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate has a molecular weight of 410.90 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate is sourced from PubChem (CID 78237975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).