methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C30H34ClNO4 — CID 4766818

IUPACmethyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C30H34ClNO4/c1-16-10-20(15-36-25-9-8-21(31)12-17(25)2)18(3)22(11-16)27-26(29(34)35-7)19(4)32-23-13-30(5,6)14-24(33)28(23)27/h8-12,27,32H,13-15H2,1-7H3
InChIKeyVPPCSJUGQJHNMM-UHFFFAOYSA-N
MW508.06 g/mol
LogP6.62
Rot. Bonds5

About methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 4766818) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID4766818
Molecular FormulaC30H34ClNO4
Molecular Weight508.06 g/mol
Exact Mass507.22
IUPAC Namemethyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C30H34ClNO4/c1-16-10-20(15-36-25-9-8-21(31)12-17(25)2)18(3)22(11-16)27-26(29(34)35-7)19(4)32-23-13-30(5,6)14-24(33)28(23)27/h8-12,27,32H,13-15H2,1-7H3
InChIKeyVPPCSJUGQJHNMM-UHFFFAOYSA-N
XLogP6.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203
methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1289733
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 (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1047782
methyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1091167
methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1017261
methyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099463
methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3837140
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367552
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674
methyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2873238
ethyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1012653

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 4766818) is methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C.
What is the InChIKey of methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is VPPCSJUGQJHNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO4/c1-16-10-20(15-36-25-9-8-21(31)12-17(25)2)18(3)22(11-16)27-26(29(34)35-7)19(4)32-23-13-30(5,6)14-24(33)28(23)27/h8-12,27,32H,13-15H2,1-7H3.
What are the key properties of methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 508.06 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4766818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).