(4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C29H32ClNO6 — CID 2864869

IUPAC(4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O
InChIInChI=1S/C29H32ClNO6/c1-6-36-23-12-18(11-20(30)27(23)33)25-24(28(34)37-15-17-7-9-19(35-5)10-8-17)16(2)31-21-13-29(3,4)14-22(32)26(21)25/h7-12,25,31,33H,6,13-15H2,1-5H3
InChIKeyXCSRLFUXHJKMNM-UHFFFAOYSA-N
MW526.03 g/mol
LogP5.80
Rot. Bonds7

About (4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

(4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2864869) has the molecular formula C29H32ClNO6 and a molecular weight of 526.03 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2864869
Molecular FormulaC29H32ClNO6
Molecular Weight526.03 g/mol
Exact Mass525.19
IUPAC Name(4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O
InChIInChI=1S/C29H32ClNO6/c1-6-36-23-12-18(11-20(30)27(23)33)25-24(28(34)37-15-17-7-9-19(35-5)10-8-17)16(2)31-21-13-29(3,4)14-22(32)26(21)25/h7-12,25,31,33H,6,13-15H2,1-5H3
InChIKeyXCSRLFUXHJKMNM-UHFFFAOYSA-N
XLogP5.80
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1017261
ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1048729
2-ethylsulfanylethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51471688
2-propoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872553
ethyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1012653
benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3092006
(4-methoxyphenyl)methyl (4R)-4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123181
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049317
benzyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3091121
propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122535
butyl 4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105811
cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122524

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2864869) is (4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOc1cc(C2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O.
What is the InChIKey of (4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is XCSRLFUXHJKMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO6/c1-6-36-23-12-18(11-20(30)27(23)33)25-24(28(34)37-15-17-7-9-19(35-5)10-8-17)16(2)31-21-13-29(3,4)14-22(32)26(21)25/h7-12,25,31,33H,6,13-15H2,1-5H3.
What are the key properties of (4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
(4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 526.03 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2864869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).