(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate

C17H12ClNO2 — CID 70599863

IUPAC(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
SMILESC=CCc1ccc(C(=O)Oc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C17H12ClNO2/c1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15/h2,4-10H,1,3H2
InChIKeyKLOHAKBMHXUTLQ-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.16
Rot. Bonds4

About (3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate

(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate (PubChem CID 70599863) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is (3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate.

Molecular Properties

Compound Name(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
PubChem CID70599863
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
SMILESC=CCc1ccc(C(=O)Oc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C17H12ClNO2/c1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15/h2,4-10H,1,3H2
InChIKeyKLOHAKBMHXUTLQ-UHFFFAOYSA-N
XLogP4.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid
CID 70566597
(2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
CID 70548901
(2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
CID 70581046
(3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate
CID 71441516
(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate
CID 70574828
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
2-chloro-4-ethenoxybenzonitrile
CID 130564228
2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile
CID 11390454
2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile
CID 11492737
(3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate
CID 57036444
(2-hydroxyphenyl) 4-prop-2-enylbenzoate
CID 67917162
fluoro 4-prop-2-enylbenzoate
CID 20652812

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate?
The IUPAC name of (3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate (CID 70599863) is (3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate.
What is the SMILES notation for (3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate?
The canonical SMILES for (3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate is C=CCc1ccc(C(=O)Oc2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of (3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate?
The InChIKey is KLOHAKBMHXUTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15/h2,4-10H,1,3H2.
What are the key properties of (3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate?
(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate has a molecular weight of 297.74 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate is sourced from PubChem (CID 70599863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).