methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H28N2O6 — CID 23881034

IUPACmethyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H28N2O6/c1-16-23(26(31)34-4)24(25-21(28-16)13-27(2,3)14-22(25)30)18-7-11-20(12-8-18)35-15-17-5-9-19(10-6-17)29(32)33/h5-12,24,28H,13-15H2,1-4H3
InChIKeyPTMJJJDFFUZSGN-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.95
Rot. Bonds6

About methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 23881034) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID23881034
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Namemethyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H28N2O6/c1-16-23(26(31)34-4)24(25-21(28-16)13-27(2,3)14-22(25)30)18-7-11-20(12-8-18)35-15-17-5-9-19(10-6-17)29(32)33/h5-12,24,28H,13-15H2,1-4H3
InChIKeyPTMJJJDFFUZSGN-UHFFFAOYSA-N
XLogP4.95
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1047782
methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51529320
methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 999870
methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103347
methyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829290
methyl (4R)-4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101417
methyl 4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848000
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361271
methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 999860
methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2892359
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367552

Frequently Asked Questions

What is the IUPAC name of methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 23881034) is methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is PTMJJJDFFUZSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-16-23(26(31)34-4)24(25-21(28-16)13-27(2,3)14-22(25)30)18-7-11-20(12-8-18)35-15-17-5-9-19(10-6-17)29(32)33/h5-12,24,28H,13-15H2,1-4H3.
What are the key properties of methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 23881034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).