1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one

C19H19ClO2 — CID 57115051

IUPAC1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one
SMILESO=C(C=Cc1ccc(O)c(Cl)c1)CCCCc1ccccc1
InChIInChI=1S/C19H19ClO2/c20-18-14-16(11-13-19(18)22)10-12-17(21)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-14,22H,4-5,8-9H2
InChIKeyLOLHEEYWDVVGRB-UHFFFAOYSA-N
MW314.81 g/mol
LogP5.04
Rot. Bonds7

About 1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one

1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one (PubChem CID 57115051) has the molecular formula C19H19ClO2 and a molecular weight of 314.81 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one
PubChem CID57115051
Molecular FormulaC19H19ClO2
Molecular Weight314.81 g/mol
Exact Mass314.11
IUPAC Name1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one
SMILESO=C(C=Cc1ccc(O)c(Cl)c1)CCCCc1ccccc1
InChIInChI=1S/C19H19ClO2/c20-18-14-16(11-13-19(18)22)10-12-17(21)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-14,22H,4-5,8-9H2
InChIKeyLOLHEEYWDVVGRB-UHFFFAOYSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.81
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one?
The IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one (CID 57115051) is 1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one.
What is the SMILES notation for 1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one?
The canonical SMILES for 1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one is O=C(C=Cc1ccc(O)c(Cl)c1)CCCCc1ccccc1.
What is the InChIKey of 1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one?
The InChIKey is LOLHEEYWDVVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO2/c20-18-14-16(11-13-19(18)22)10-12-17(21)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-14,22H,4-5,8-9H2.
What are the key properties of 1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one?
1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one has a molecular weight of 314.81 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one is sourced from PubChem (CID 57115051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).