(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone

C22H27ClO2 — CID 20667937

IUPAC(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C22H27ClO2/c1-3-4-5-6-7-8-15-25-20-13-11-18(12-14-20)22(24)19-10-9-17(2)21(23)16-19/h9-14,16H,3-8,15H2,1-2H3
InChIKeyRTBXDSBXQYLYDZ-UHFFFAOYSA-N
MW358.91 g/mol
LogP6.62
Rot. Bonds10

About (3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone

(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone (PubChem CID 20667937) has the molecular formula C22H27ClO2 and a molecular weight of 358.91 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone
PubChem CID20667937
Molecular FormulaC22H27ClO2
Molecular Weight358.91 g/mol
Exact Mass358.17
IUPAC Name(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C22H27ClO2/c1-3-4-5-6-7-8-15-25-20-13-11-18(12-14-20)22(24)19-10-9-17(2)21(23)16-19/h9-14,16H,3-8,15H2,1-2H3
InChIKeyRTBXDSBXQYLYDZ-UHFFFAOYSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
CID 107561455
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate
CID 54024066
ethane;4-octoxybenzoic acid
CID 144740890
ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
CID 513084
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
(3-amino-4-methylphenyl)-(4-propoxyphenyl)methanone
CID 116550966
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone (CID 20667937) is (3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone is CCCCCCCCOc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of (3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone?
The InChIKey is RTBXDSBXQYLYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO2/c1-3-4-5-6-7-8-15-25-20-13-11-18(12-14-20)22(24)19-10-9-17(2)21(23)16-19/h9-14,16H,3-8,15H2,1-2H3.
What are the key properties of (3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone?
(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone has a molecular weight of 358.91 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone is sourced from PubChem (CID 20667937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).