6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

C30H20BrNO2 — CID 5195017

IUPAC6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(C=Cc1ccc2c3c(cccc13)CC2)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O
InChIInChI=1S/C30H20BrNO2/c31-22-14-15-25-24(17-22)28(19-5-2-1-3-6-19)29(30(34)32-25)26(33)16-13-18-9-10-21-12-11-20-7-4-8-23(18)27(20)21/h1-10,13-17H,11-12H2,(H,32,34)
InChIKeyFWCLGLHAEYXRJT-UHFFFAOYSA-N
MW506.40 g/mol
LogP7.11
Rot. Bonds4

About 6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 5195017) has the molecular formula C30H20BrNO2 and a molecular weight of 506.40 g/mol. Its IUPAC name is 6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
PubChem CID5195017
Molecular FormulaC30H20BrNO2
Molecular Weight506.40 g/mol
Exact Mass505.07
IUPAC Name6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(C=Cc1ccc2c3c(cccc13)CC2)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O
InChIInChI=1S/C30H20BrNO2/c31-22-14-15-25-24(17-22)28(19-5-2-1-3-6-19)29(30(34)32-25)26(33)16-13-18-9-10-21-12-11-20-7-4-8-23(18)27(20)21/h1-10,13-17H,11-12H2,(H,32,34)
InChIKeyFWCLGLHAEYXRJT-UHFFFAOYSA-N
XLogP7.11
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 5345818
6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one
CID 5337923
3-[3-(4-bromophenyl)prop-2-enoyl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 2882181
6-chloro-3-[3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 2879879
3-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134093690
6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 4668889
3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 86807150
6-bromo-3-ethanehydrazonoyl-4-phenyl-1H-quinolin-2-one
CID 135954546
6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3272201
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3259138
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 140843151
6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one
CID 47087850

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 5195017) is 6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is O=C(C=Cc1ccc2c3c(cccc13)CC2)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O.
What is the InChIKey of 6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is FWCLGLHAEYXRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrNO2/c31-22-14-15-25-24(17-22)28(19-5-2-1-3-6-19)29(30(34)32-25)26(33)16-13-18-9-10-21-12-11-20-7-4-8-23(18)27(20)21/h1-10,13-17H,11-12H2,(H,32,34).
What are the key properties of 6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 506.40 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 5195017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).