ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate

C25H28ClNO6 — CID 10719290

IUPACethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CCl)nc2cc(OC)c(OC(C)C)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H28ClNO6/c1-7-32-25(28)24-18(13-26)27-17-12-21(31-6)22(33-14(2)3)11-16(17)23(24)15-8-9-19(29-4)20(10-15)30-5/h8-12,14H,7,13H2,1-6H3
InChIKeyLNSVYUBTFMIVQE-UHFFFAOYSA-N
MW473.95 g/mol
LogP5.63
Rot. Bonds9

About ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate

ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate (PubChem CID 10719290) has the molecular formula C25H28ClNO6 and a molecular weight of 473.95 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate
PubChem CID10719290
Molecular FormulaC25H28ClNO6
Molecular Weight473.95 g/mol
Exact Mass473.16
IUPAC Nameethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CCl)nc2cc(OC)c(OC(C)C)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H28ClNO6/c1-7-32-25(28)24-18(13-26)27-17-12-21(31-6)22(33-14(2)3)11-16(17)23(24)15-8-9-19(29-4)20(10-15)30-5/h8-12,14H,7,13H2,1-6H3
InChIKeyLNSVYUBTFMIVQE-UHFFFAOYSA-N
XLogP5.63
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.95
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate
CID 22097591
ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate
CID 11799673
4-(3,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxyquinoline-3-carboxylic acid
CID 22097630
ethyl 4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate
CID 135430367
ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)quinoline-3-carboxylate
CID 19032367
ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate
CID 15870080
ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-methylquinoline-3-carboxylate;N-ethylethanamine
CID 19032350
butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate
CID 22097656
1-[2-(bromomethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinolin-3-yl]pentan-1-one
CID 19039881
[4-(3,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxyquinolin-3-yl]methanol
CID 22097659
[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate
CID 23214025
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate (CID 10719290) is ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate is CCOC(=O)c1c(CCl)nc2cc(OC)c(OC(C)C)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate?
The InChIKey is LNSVYUBTFMIVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO6/c1-7-32-25(28)24-18(13-26)27-17-12-21(31-6)22(33-14(2)3)11-16(17)23(24)15-8-9-19(29-4)20(10-15)30-5/h8-12,14H,7,13H2,1-6H3.
What are the key properties of ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate?
ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate has a molecular weight of 473.95 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-4-(3,4-dimethoxyphenyl)-7-methoxy-6-propan-2-yloxyquinoline-3-carboxylate is sourced from PubChem (CID 10719290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).