4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene

C34H39ClO — CID 155691081

IUPAC4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene
SMILESC=C(C)c1ccc(Cl)cc1C.CC(C)=O.Cc1cccc(-c2ccccc2)c1.Cc1ccccc1C
InChIInChI=1S/C13H12.C10H11Cl.C8H10.C3H6O/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-7(2)10-5-4-9(11)6-8(10)3;1-7-5-3-4-6-8(7)2;1-3(2)4/h2-10H,1H3;4-6H,1H2,2-3H3;3-6H,1-2H3;1-2H3
InChIKeyZWDGGKXQRUDSOO-UHFFFAOYSA-N
MW499.14 g/mol
LogP10.24
Rot. Bonds2

About 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene

4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene (PubChem CID 155691081) has the molecular formula C34H39ClO and a molecular weight of 499.14 g/mol. Its IUPAC name is 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene.

Molecular Properties

Compound Name4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene
PubChem CID155691081
Molecular FormulaC34H39ClO
Molecular Weight499.14 g/mol
Exact Mass498.27
IUPAC Name4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene
SMILESC=C(C)c1ccc(Cl)cc1C.CC(C)=O.Cc1cccc(-c2ccccc2)c1.Cc1ccccc1C
InChIInChI=1S/C13H12.C10H11Cl.C8H10.C3H6O/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-7(2)10-5-4-9(11)6-8(10)3;1-7-5-3-4-6-8(7)2;1-3(2)4/h2-10H,1H3;4-6H,1H2,2-3H3;3-6H,1-2H3;1-2H3
InChIKeyZWDGGKXQRUDSOO-UHFFFAOYSA-N
XLogP10.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.14
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene?
The IUPAC name of 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene (CID 155691081) is 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene.
What is the SMILES notation for 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene?
The canonical SMILES for 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene is C=C(C)c1ccc(Cl)cc1C.CC(C)=O.Cc1cccc(-c2ccccc2)c1.Cc1ccccc1C.
What is the InChIKey of 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene?
The InChIKey is ZWDGGKXQRUDSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C10H11Cl.C8H10.C3H6O/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-7(2)10-5-4-9(11)6-8(10)3;1-7-5-3-4-6-8(7)2;1-3(2)4/h2-10H,1H3;4-6H,1H2,2-3H3;3-6H,1-2H3;1-2H3.
What are the key properties of 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene?
4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene has a molecular weight of 499.14 g/mol, XLogP of 10.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene is sourced from PubChem (CID 155691081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).