(2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate

C18H16ClNO2 — CID 18225853

IUPAC(2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate
SMILESCc1ccc(CCC(=O)Oc2ccc(C#N)cc2Cl)c(C)c1
InChIInChI=1S/C18H16ClNO2/c1-12-3-5-15(13(2)9-12)6-8-18(21)22-17-7-4-14(11-20)10-16(17)19/h3-5,7,9-10H,6,8H2,1-2H3
InChIKeyFGGDCWSEOMASPX-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.37
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate

(2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate (PubChem CID 18225853) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate
PubChem CID18225853
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name(2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate
SMILESCc1ccc(CCC(=O)Oc2ccc(C#N)cc2Cl)c(C)c1
InChIInChI=1S/C18H16ClNO2/c1-12-3-5-15(13(2)9-12)6-8-18(21)22-17-7-4-14(11-20)10-16(17)19/h3-5,7,9-10H,6,8H2,1-2H3
InChIKeyFGGDCWSEOMASPX-UHFFFAOYSA-N
XLogP4.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
CID 16575045
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 102665445
(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
CID 18288010
(2-chloro-5-methylphenyl) 3-cyanopropanoate
CID 82114838
2-(2-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 63092790
(2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16601271
3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile
CID 69464154
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
(2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8928415

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate?
The IUPAC name of (2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate (CID 18225853) is (2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate is Cc1ccc(CCC(=O)Oc2ccc(C#N)cc2Cl)c(C)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate?
The InChIKey is FGGDCWSEOMASPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-12-3-5-15(13(2)9-12)6-8-18(21)22-17-7-4-14(11-20)10-16(17)19/h3-5,7,9-10H,6,8H2,1-2H3.
What are the key properties of (2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate?
(2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate has a molecular weight of 313.78 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate is sourced from PubChem (CID 18225853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).