chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate

C36H31ClN2O7 — CID 161429549

IUPACchlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate
SMILESCOC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CCC(=O)c4ccccc43)c2)c1C(=O)OC.Clc1ccccc1
InChIInChI=1S/C30H26N2O7.C6H5Cl/c1-38-29(36)23-12-18-11-19(15-33)20(16-34)13-22(18)27(28(23)30(37)39-2)17-7-9-31-26(14-17)32-10-8-25(35)21-5-3-4-6-24(21)32;7-6-4-2-1-3-5-6/h3-7,9,11-14,33-34H,8,10,15-16H2,1-2H3;1-5H
InChIKeyVXVCZVNDMYIFFM-UHFFFAOYSA-N
MW639.10 g/mol
LogP6.52
Rot. Bonds6

About chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate

chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate (PubChem CID 161429549) has the molecular formula C36H31ClN2O7 and a molecular weight of 639.10 g/mol. Its IUPAC name is chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namechlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate
PubChem CID161429549
Molecular FormulaC36H31ClN2O7
Molecular Weight639.10 g/mol
Exact Mass638.18
IUPAC Namechlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate
SMILESCOC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CCC(=O)c4ccccc43)c2)c1C(=O)OC.Clc1ccccc1
InChIInChI=1S/C30H26N2O7.C6H5Cl/c1-38-29(36)23-12-18-11-19(15-33)20(16-34)13-22(18)27(28(23)30(37)39-2)17-7-9-31-26(14-17)32-10-8-25(35)21-5-3-4-6-24(21)32;7-6-4-2-1-3-5-6/h3-7,9,11-14,33-34H,8,10,15-16H2,1-2H3;1-5H
InChIKeyVXVCZVNDMYIFFM-UHFFFAOYSA-N
XLogP6.52
TPSA126.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.10
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate?
The IUPAC name of chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate (CID 161429549) is chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate.
What is the SMILES notation for chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate?
The canonical SMILES for chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate is COC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CCC(=O)c4ccccc43)c2)c1C(=O)OC.Clc1ccccc1.
What is the InChIKey of chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate?
The InChIKey is VXVCZVNDMYIFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O7.C6H5Cl/c1-38-29(36)23-12-18-11-19(15-33)20(16-34)13-22(18)27(28(23)30(37)39-2)17-7-9-31-26(14-17)32-10-8-25(35)21-5-3-4-6-24(21)32;7-6-4-2-1-3-5-6/h3-7,9,11-14,33-34H,8,10,15-16H2,1-2H3;1-5H.
What are the key properties of chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate?
chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate has a molecular weight of 639.10 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate is sourced from PubChem (CID 161429549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).