(4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C30H28ClNO6 — CID 1351501

IUPAC(4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2coc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C30H28ClNO6/c1-16-25(29(35)38-14-17-5-8-19(36-4)9-6-17)26(27-22(32-16)12-30(2,3)13-23(27)33)21-15-37-24-10-7-18(31)11-20(24)28(21)34/h5-11,15,26,32H,12-14H2,1-4H3/t26-/m1/s1
InChIKeyBAXQRYJHVNFLRS-AREMUKBSSA-N
MW534.01 g/mol
LogP5.80
Rot. Bonds5

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

(4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1351501) has the molecular formula C30H28ClNO6 and a molecular weight of 534.01 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1351501
Molecular FormulaC30H28ClNO6
Molecular Weight534.01 g/mol
Exact Mass533.16
IUPAC Name(4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2coc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C30H28ClNO6/c1-16-25(29(35)38-14-17-5-8-19(36-4)9-6-17)26(27-22(32-16)12-30(2,3)13-23(27)33)21-15-37-24-10-7-18(31)11-20(24)28(21)34/h5-11,15,26,32H,12-14H2,1-4H3/t26-/m1/s1
InChIKeyBAXQRYJHVNFLRS-AREMUKBSSA-N
XLogP5.80
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1084644
(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084637
ethyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123543
(4-methoxyphenyl)methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864019
benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3092006
benzyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103047
cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2873856
(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
(4-methoxyphenyl)methyl (4R)-4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123181
cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2916577
methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1307606
methyl 4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2949474

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1351501) is (4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2coc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is BAXQRYJHVNFLRS-AREMUKBSSA-N. The full InChI is InChI=1S/C30H28ClNO6/c1-16-25(29(35)38-14-17-5-8-19(36-4)9-6-17)26(27-22(32-16)12-30(2,3)13-23(27)33)21-15-37-24-10-7-18(31)11-20(24)28(21)34/h5-11,15,26,32H,12-14H2,1-4H3/t26-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
(4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 534.01 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1351501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).