(2-chloro-3-phenylprop-1-enyl) benzoate

C16H13ClO2 — CID 154172802

IUPAC(2-chloro-3-phenylprop-1-enyl) benzoate
SMILESO=C(OC=C(Cl)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H13ClO2/c17-15(11-13-7-3-1-4-8-13)12-19-16(18)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyCNVCVZQDNOXYMG-UHFFFAOYSA-N
MW272.73 g/mol
LogP4.17
Rot. Bonds4

About (2-chloro-3-phenylprop-1-enyl) benzoate

(2-chloro-3-phenylprop-1-enyl) benzoate (PubChem CID 154172802) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is (2-chloro-3-phenylprop-1-enyl) benzoate.

Molecular Properties

Compound Name(2-chloro-3-phenylprop-1-enyl) benzoate
PubChem CID154172802
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name(2-chloro-3-phenylprop-1-enyl) benzoate
SMILESO=C(OC=C(Cl)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H13ClO2/c17-15(11-13-7-3-1-4-8-13)12-19-16(18)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyCNVCVZQDNOXYMG-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate
CID 159654601
2-methylprop-1-enyl benzoate
CID 10487501
[(E)-2-chloro-3-iodoprop-2-enyl]benzene
CID 88614127
3-chloroprop-1-enyl benzoate
CID 54428210
ethenyl benzoate
CID 158178912
[(Z)-2-hydroxyhex-1-enyl] benzoate
CID 153325753
benzyl benzoate;2-phenylacetic acid
CID 70386781
2-(4-benzylphenyl)acetyl chloride
CID 18187385
CID 69279397
CID 69279397
benzyl benzoate
CID 2345
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
zinc;2-phenylacetyl chloride;dichloride
CID 175497500

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-phenylprop-1-enyl) benzoate?
The IUPAC name of (2-chloro-3-phenylprop-1-enyl) benzoate (CID 154172802) is (2-chloro-3-phenylprop-1-enyl) benzoate.
What is the SMILES notation for (2-chloro-3-phenylprop-1-enyl) benzoate?
The canonical SMILES for (2-chloro-3-phenylprop-1-enyl) benzoate is O=C(OC=C(Cl)Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2-chloro-3-phenylprop-1-enyl) benzoate?
The InChIKey is CNVCVZQDNOXYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2/c17-15(11-13-7-3-1-4-8-13)12-19-16(18)14-9-5-2-6-10-14/h1-10,12H,11H2.
What are the key properties of (2-chloro-3-phenylprop-1-enyl) benzoate?
(2-chloro-3-phenylprop-1-enyl) benzoate has a molecular weight of 272.73 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-phenylprop-1-enyl) benzoate is sourced from PubChem (CID 154172802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).