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

C18H19ClO2 — CID 107561455

IUPAC(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
SMILESCCCCOc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClO2/c1-3-4-11-21-16-9-7-14(8-10-16)18(20)15-6-5-13(2)17(19)12-15/h5-10,12H,3-4,11H2,1-2H3
InChIKeyYHHRBFGNSFLEGB-UHFFFAOYSA-N
MW302.80 g/mol
LogP5.06
Rot. Bonds6

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

(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone (PubChem CID 107561455) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is (4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
PubChem CID107561455
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
SMILESCCCCOc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClO2/c1-3-4-11-21-16-9-7-14(8-10-16)18(20)15-6-5-13(2)17(19)12-15/h5-10,12H,3-4,11H2,1-2H3
InChIKeyYHHRBFGNSFLEGB-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.80
LogP ≤ 55.06
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

(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone
CID 20667937
(3-amino-4-methylphenyl)-(4-propoxyphenyl)methanone
CID 116550966
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
CID 513084
4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 2292033
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
(3-chloro-4-methylphenyl)-(2-propoxyphenyl)methanone
CID 115800840
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
[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
(3,5-dipropoxyphenyl)-(4-propoxyphenyl)methanone
CID 135325812
3-chloro-N-[4-(2-hydroxyethoxy)phenyl]-4-methylbenzamide
CID 111116205
(2,6-dichlorophenyl)-(4-propoxyphenyl)methanone
CID 114971046

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone?
The IUPAC name of (4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone (CID 107561455) is (4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone.
What is the SMILES notation for (4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone?
The canonical SMILES for (4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone is CCCCOc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone?
The InChIKey is YHHRBFGNSFLEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-3-4-11-21-16-9-7-14(8-10-16)18(20)15-6-5-13(2)17(19)12-15/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of (4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone?
(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone has a molecular weight of 302.80 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone is sourced from PubChem (CID 107561455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).