6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

C27H20ClN3O2 — CID 140843185

IUPAC6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESCCn1c(C=CC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc2ccccc21
InChIInChI=1S/C27H20ClN3O2/c1-2-31-22-11-7-6-10-21(22)29-24(31)15-14-23(32)26-25(17-8-4-3-5-9-17)19-16-18(28)12-13-20(19)30-27(26)33/h3-16H,2H2,1H3,(H,30,33)
InChIKeyYKMOQHSJUQKLPC-UHFFFAOYSA-N
MW453.93 g/mol
LogP6.11
Rot. Bonds5

About 6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 140843185) has the molecular formula C27H20ClN3O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
PubChem CID140843185
Molecular FormulaC27H20ClN3O2
Molecular Weight453.93 g/mol
Exact Mass453.12
IUPAC Name6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESCCn1c(C=CC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc2ccccc21
InChIInChI=1S/C27H20ClN3O2/c1-2-31-22-11-7-6-10-21(22)29-24(31)15-14-23(32)26-25(17-8-4-3-5-9-17)19-16-18(28)12-13-20(19)30-27(26)33/h3-16H,2H2,1H3,(H,30,33)
InChIKeyYKMOQHSJUQKLPC-UHFFFAOYSA-N
XLogP6.11
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 140843185) is 6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is CCn1c(C=CC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc2ccccc21.
What is the InChIKey of 6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is YKMOQHSJUQKLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2/c1-2-31-22-11-7-6-10-21(22)29-24(31)15-14-23(32)26-25(17-8-4-3-5-9-17)19-16-18(28)12-13-20(19)30-27(26)33/h3-16H,2H2,1H3,(H,30,33).
What are the key properties of 6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 453.93 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 140843185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).