1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone

C15H15ClO3 — CID 154137421

IUPAC1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone
SMILESCOC1(Cl)C=CC(C(=O)C(O)c2ccccc2)=CC1
InChIInChI=1S/C15H15ClO3/c1-19-15(16)9-7-12(8-10-15)14(18)13(17)11-5-3-2-4-6-11/h2-9,13,17H,10H2,1H3
InChIKeyHSZWYVOVXFNOIZ-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.76
Rot. Bonds4

About 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone

1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone (PubChem CID 154137421) has the molecular formula C15H15ClO3 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone
PubChem CID154137421
Molecular FormulaC15H15ClO3
Molecular Weight278.74 g/mol
Exact Mass278.07
IUPAC Name1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone
SMILESCOC1(Cl)C=CC(C(=O)C(O)c2ccccc2)=CC1
InChIInChI=1S/C15H15ClO3/c1-19-15(16)9-7-12(8-10-15)14(18)13(17)11-5-3-2-4-6-11/h2-9,13,17H,10H2,1H3
InChIKeyHSZWYVOVXFNOIZ-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone 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

1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone
CID 70596613
4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
2-hydroxy-2-phenyl-1-[2-(1-phenylethoxy)phenyl]ethanone
CID 175347432
1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone
CID 68510430
2-hydroxy-1,2-diphenylethanone
CID 159399559
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
2-[2-(2-hydroxy-2-phenylacetyl)phenyl]acetic acid
CID 69479306
1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-phenylethanone
CID 103458248
N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide
CID 151790677
2-hydroxy-1,2-diphenylethanone;silyloxysilane
CID 173133276
1-(2-ethoxyphenyl)-2-hydroxy-2-phenylethanone
CID 22096604
1-(2,4-difluoro-3-methoxyphenyl)-2-hydroxy-2-phenylethanone
CID 174661616

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone (CID 154137421) is 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone is COC1(Cl)C=CC(C(=O)C(O)c2ccccc2)=CC1.
What is the InChIKey of 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone?
The InChIKey is HSZWYVOVXFNOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3/c1-19-15(16)9-7-12(8-10-15)14(18)13(17)11-5-3-2-4-6-11/h2-9,13,17H,10H2,1H3.
What are the key properties of 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone?
1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone has a molecular weight of 278.74 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 154137421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).