methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate

C27H28Cl2N2O6 — CID 10840332

IUPACmethyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H28Cl2N2O6/c1-35-22-13-16-12-21(26(33)31-6-4-30(5-7-31)8-9-32)25(27(34)37-3)24(20(16)15-23(22)36-2)17-10-18(28)14-19(29)11-17/h10-15,32H,4-9H2,1-3H3
InChIKeyKRKXWCRADHOFFQ-UHFFFAOYSA-N
MW547.44 g/mol
LogP4.37
Rot. Bonds7

About methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate

methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate (PubChem CID 10840332) has the molecular formula C27H28Cl2N2O6 and a molecular weight of 547.44 g/mol. Its IUPAC name is methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate
PubChem CID10840332
Molecular FormulaC27H28Cl2N2O6
Molecular Weight547.44 g/mol
Exact Mass546.13
IUPAC Namemethyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H28Cl2N2O6/c1-35-22-13-16-12-21(26(33)31-6-4-30(5-7-31)8-9-32)25(27(34)37-3)24(20(16)15-23(22)36-2)17-10-18(28)14-19(29)11-17/h10-15,32H,4-9H2,1-3H3
InChIKeyKRKXWCRADHOFFQ-UHFFFAOYSA-N
XLogP4.37
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate
CID 10603533
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 139835013
methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate
CID 54306430
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43391607
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
piperidin-1-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
CID 66561042
dimethyl 6,7-dimethoxy-1-[2-[4-(morpholine-4-carbonyl)-2-oxoquinolin-1-yl]-4-pyridinyl]naphthalene-2,3-dicarboxylate
CID 22007419
(4-amino-3-methoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 90104243
dimethyl 7-methoxy-6-propan-2-yloxy-1-pyridin-4-ylnaphthalene-2,3-dicarboxylate
CID 22007344
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 60588635
(2-chloro-5-hydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 106501434

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate (CID 10840332) is methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate is COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate?
The InChIKey is KRKXWCRADHOFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O6/c1-35-22-13-16-12-21(26(33)31-6-4-30(5-7-31)8-9-32)25(27(34)37-3)24(20(16)15-23(22)36-2)17-10-18(28)14-19(29)11-17/h10-15,32H,4-9H2,1-3H3.
What are the key properties of methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate?
methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate has a molecular weight of 547.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 10840332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).