acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one

C36H28ClNO3 — CID 174343613

IUPACacetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one
SMILESCC(=O)O.O=C1CC(c2ccccc2Cl)c2ccccc2N1Cc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C34H24ClNO.C2H4O2/c35-32-14-5-3-11-29(32)31-20-34(37)36(33-15-6-4-12-30(31)33)21-23-9-7-13-26-25(23)18-19-27-24-10-2-1-8-22(24)16-17-28(26)27;1-2(3)4/h1-19,31H,20-21H2;1H3,(H,3,4)
InChIKeyJWQLRSGQIYVPBW-UHFFFAOYSA-N
MW558.08 g/mol
LogP8.96
Rot. Bonds3

About acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one

acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one (PubChem CID 174343613) has the molecular formula C36H28ClNO3 and a molecular weight of 558.08 g/mol. Its IUPAC name is acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Nameacetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one
PubChem CID174343613
Molecular FormulaC36H28ClNO3
Molecular Weight558.08 g/mol
Exact Mass557.18
IUPAC Nameacetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one
SMILESCC(=O)O.O=C1CC(c2ccccc2Cl)c2ccccc2N1Cc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C34H24ClNO.C2H4O2/c35-32-14-5-3-11-29(32)31-20-34(37)36(33-15-6-4-12-30(31)33)21-23-9-7-13-26-25(23)18-19-27-24-10-2-1-8-22(24)16-17-28(26)27;1-2(3)4/h1-19,31H,20-21H2;1H3,(H,3,4)
InChIKeyJWQLRSGQIYVPBW-UHFFFAOYSA-N
XLogP8.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.08
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one (CID 174343613) is acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one is CC(=O)O.O=C1CC(c2ccccc2Cl)c2ccccc2N1Cc1cccc2c1ccc1c3ccccc3ccc21.
What is the InChIKey of acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one?
The InChIKey is JWQLRSGQIYVPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClNO.C2H4O2/c35-32-14-5-3-11-29(32)31-20-34(37)36(33-15-6-4-12-30(31)33)21-23-9-7-13-26-25(23)18-19-27-24-10-2-1-8-22(24)16-17-28(26)27;1-2(3)4/h1-19,31H,20-21H2;1H3,(H,3,4).
What are the key properties of acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one?
acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one has a molecular weight of 558.08 g/mol, XLogP of 8.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(2-chlorophenyl)-1-(chrysen-1-ylmethyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 174343613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).