benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C27H22ClNO5 — CID 91051190

IUPACbenzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2C(=O)CCCC2=N1
InChIInChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24-25H,5,8-9,13H2,1H3
InChIKeyCVAJISIOVSVGHS-UHFFFAOYSA-N
MW475.93 g/mol
LogP5.37
Rot. Bonds4

About benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 91051190) has the molecular formula C27H22ClNO5 and a molecular weight of 475.93 g/mol. Its IUPAC name is benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID91051190
Molecular FormulaC27H22ClNO5
Molecular Weight475.93 g/mol
Exact Mass475.12
IUPAC Namebenzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2C(=O)CCCC2=N1
InChIInChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24-25H,5,8-9,13H2,1H3
InChIKeyCVAJISIOVSVGHS-UHFFFAOYSA-N
XLogP5.37
TPSA85.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6973678
propan-2-yl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91513339
2-phenylethyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967741
2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089743
propan-2-yl (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7563152
(4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1351501
propyl (4R,4aR)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11896079
cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2873856
butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11899409
cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967770
oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4232921
benzyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7102428

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 91051190) is benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2C(=O)CCCC2=N1.
What is the InChIKey of benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is CVAJISIOVSVGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24-25H,5,8-9,13H2,1H3.
What are the key properties of benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 475.93 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 91051190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).