ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate

C27H22ClNO3 — CID 102393462

IUPACethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/c2ccc(OC)cc2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C27H22ClNO3/c1-3-32-27(30)26-24(15-11-18-9-13-21(31-2)14-10-18)29-23-16-12-20(28)17-22(23)25(26)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3/b15-11+
InChIKeyBINWHCBTNBIHAD-RVDMUPIBSA-N
MW443.93 g/mol
LogP6.91
Rot. Bonds6

About ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate

ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate (PubChem CID 102393462) has the molecular formula C27H22ClNO3 and a molecular weight of 443.93 g/mol. Its IUPAC name is ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate
PubChem CID102393462
Molecular FormulaC27H22ClNO3
Molecular Weight443.93 g/mol
Exact Mass443.13
IUPAC Nameethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/c2ccc(OC)cc2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C27H22ClNO3/c1-3-32-27(30)26-24(15-11-18-9-13-21(31-2)14-10-18)29-23-16-12-20(28)17-22(23)25(26)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3/b15-11+
InChIKeyBINWHCBTNBIHAD-RVDMUPIBSA-N
XLogP6.91
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 44791570
diethyl 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]quinoline-3,4-dicarboxylate
CID 177434529
1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3385049
6-chloro-N-(4-methoxyphenyl)-2-methyl-4-phenylquinoline-3-carboxamide
CID 8966053
methyl 6-chloro-2-ethyl-4-phenylquinoline-3-carboxylate
CID 139242418
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate
CID 162643650
ethyl 8-chloro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate
CID 132546435
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
ethyl 6-chloro-4-phenylquinoline-2-carboxylate
CID 53355070

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate (CID 102393462) is ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate is CCOC(=O)c1c(/C=C/c2ccc(OC)cc2)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate?
The InChIKey is BINWHCBTNBIHAD-RVDMUPIBSA-N. The full InChI is InChI=1S/C27H22ClNO3/c1-3-32-27(30)26-24(15-11-18-9-13-21(31-2)14-10-18)29-23-16-12-20(28)17-22(23)25(26)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3/b15-11+.
What are the key properties of ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate?
ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate has a molecular weight of 443.93 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 102393462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).