2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride

C34H31ClO5 — CID 161217544

IUPAC2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride
SMILESCc1ccc(-c2cc3ccc(C)cc3oc2=O)cc1.Cc1ccc(C=O)c(O)c1.Cc1ccc(CC(=O)Cl)cc1
InChIInChI=1S/C17H14O2.C9H9ClO.C8H8O2/c1-11-3-6-13(7-4-11)15-10-14-8-5-12(2)9-16(14)19-17(15)18;1-7-2-4-8(5-3-7)6-9(10)11;1-6-2-3-7(5-9)8(10)4-6/h3-10H,1-2H3;2-5H,6H2,1H3;2-5,10H,1H3
InChIKeyUXBLQVRCVWBXJY-UHFFFAOYSA-N
MW555.07 g/mol
LogP7.89
Rot. Bonds4

About 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride

2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride (PubChem CID 161217544) has the molecular formula C34H31ClO5 and a molecular weight of 555.07 g/mol. Its IUPAC name is 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride.

Molecular Properties

Compound Name2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride
PubChem CID161217544
Molecular FormulaC34H31ClO5
Molecular Weight555.07 g/mol
Exact Mass554.19
IUPAC Name2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride
SMILESCc1ccc(-c2cc3ccc(C)cc3oc2=O)cc1.Cc1ccc(C=O)c(O)c1.Cc1ccc(CC(=O)Cl)cc1
InChIInChI=1S/C17H14O2.C9H9ClO.C8H8O2/c1-11-3-6-13(7-4-11)15-10-14-8-5-12(2)9-16(14)19-17(15)18;1-7-2-4-8(5-3-7)6-9(10)11;1-6-2-3-7(5-9)8(10)4-6/h3-10H,1-2H3;2-5H,6H2,1H3;2-5,10H,1H3
InChIKeyUXBLQVRCVWBXJY-UHFFFAOYSA-N
XLogP7.89
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride 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)-7-methylchromen-2-one
CID 95049008
7-methyl-3-(4-sulfanylphenyl)chromen-2-one
CID 90146912
3-(2-hydroxyphenyl)-7-methylchromen-2-one
CID 164686833
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
6-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 56594088
8-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 73355033
4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate
CID 159763206
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
2,4-dimethylbenzaldehyde;2-hydroxy-4-methylbenzaldehyde;methane
CID 161019797
6,7-bis(4-methylphenyl)chromen-2-one
CID 58882740
7-methyl-3-(3-methylbut-2-enyl)chromen-2-one
CID 134990013
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
CID 58402410

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride?
The IUPAC name of 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride (CID 161217544) is 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride.
What is the SMILES notation for 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride?
The canonical SMILES for 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride is Cc1ccc(-c2cc3ccc(C)cc3oc2=O)cc1.Cc1ccc(C=O)c(O)c1.Cc1ccc(CC(=O)Cl)cc1.
What is the InChIKey of 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride?
The InChIKey is UXBLQVRCVWBXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2.C9H9ClO.C8H8O2/c1-11-3-6-13(7-4-11)15-10-14-8-5-12(2)9-16(14)19-17(15)18;1-7-2-4-8(5-3-7)6-9(10)11;1-6-2-3-7(5-9)8(10)4-6/h3-10H,1-2H3;2-5H,6H2,1H3;2-5,10H,1H3.
What are the key properties of 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride?
2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride has a molecular weight of 555.07 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylbenzaldehyde;7-methyl-3-(4-methylphenyl)chromen-2-one;2-(4-methylphenyl)acetyl chloride is sourced from PubChem (CID 161217544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).