propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H29ClN2O7 — CID 3138034

IUPACpropyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C28H29ClN2O7/c1-5-10-38-28(33)25-15(2)30-21-11-17(16-6-9-23(36-3)24(13-16)37-4)12-22(32)27(21)26(25)19-14-18(31(34)35)7-8-20(19)29/h6-9,13-14,17,26,30H,5,10-12H2,1-4H3
InChIKeyWSITZFALZXASRO-UHFFFAOYSA-N
MW541.00 g/mol
LogP5.58
Rot. Bonds8

About propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3138034) has the molecular formula C28H29ClN2O7 and a molecular weight of 541.00 g/mol. Its IUPAC name is propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3138034
Molecular FormulaC28H29ClN2O7
Molecular Weight541.00 g/mol
Exact Mass540.17
IUPAC Namepropyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C28H29ClN2O7/c1-5-10-38-28(33)25-15(2)30-21-11-17(16-6-9-23(36-3)24(13-16)37-4)12-22(32)27(21)26(25)19-14-18(31(34)35)7-8-20(19)29/h6-9,13-14,17,26,30H,5,10-12H2,1-4H3
InChIKeyWSITZFALZXASRO-UHFFFAOYSA-N
XLogP5.58
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.00
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138023
butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3139522
benzyl (4R,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1107432
propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1071127
propan-2-yl (4R,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1071128
butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122428
2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122495
propyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98123065
ethyl (4R,7R)-4-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125084
propyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989981
2-ethoxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122083
propyl (4S,7R)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94245567

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3138034) is propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is WSITZFALZXASRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O7/c1-5-10-38-28(33)25-15(2)30-21-11-17(16-6-9-23(36-3)24(13-16)37-4)12-22(32)27(21)26(25)19-14-18(31(34)35)7-8-20(19)29/h6-9,13-14,17,26,30H,5,10-12H2,1-4H3.
What are the key properties of propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 541.00 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3138034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).