oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

C27H28ClNO6 — CID 4232921

IUPACoxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2coc3ccc(Cl)cc3c2=O)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C27H28ClNO6/c1-14-22(26(32)35-12-16-5-4-8-33-16)23(24-19(29-14)10-27(2,3)11-20(24)30)18-13-34-21-7-6-15(28)9-17(21)25(18)31/h6-7,9-10,13,16,23-24,29H,4-5,8,11-12H2,1-3H3
InChIKeyIJRPRCZPKKZSIB-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.63
Rot. Bonds4

About oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 4232921) has the molecular formula C27H28ClNO6 and a molecular weight of 497.98 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID4232921
Molecular FormulaC27H28ClNO6
Molecular Weight497.98 g/mol
Exact Mass497.16
IUPAC Nameoxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2coc3ccc(Cl)cc3c2=O)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C27H28ClNO6/c1-14-22(26(32)35-12-16-5-4-8-33-16)23(24-19(29-14)10-27(2,3)11-20(24)30)18-13-34-21-7-6-15(28)9-17(21)25(18)31/h6-7,9-10,13,16,23-24,29H,4-5,8,11-12H2,1-3H3
InChIKeyIJRPRCZPKKZSIB-UHFFFAOYSA-N
XLogP4.63
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4750576
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4752140
oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5099714
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036168
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084640
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4258915
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443880
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443881
[(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51704952
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2916946
[(2R)-oxolan-2-yl]methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 99736393
oxolan-2-ylmethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3631735

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 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) is oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2coc3ccc(Cl)cc3c2=O)C2C(=O)CC(C)(C)C=C2N1.
What is the InChIKey of oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is IJRPRCZPKKZSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO6/c1-14-22(26(32)35-12-16-5-4-8-33-16)23(24-19(29-14)10-27(2,3)11-20(24)30)18-13-34-21-7-6-15(28)9-17(21)25(18)31/h6-7,9-10,13,16,23-24,29H,4-5,8,11-12H2,1-3H3.
What are the key properties of oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4232921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).