methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C26H21ClN2O5 — CID 71208334

IUPACmethyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2cccc(OC)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C26H21ClN2O5/c1-33-19-10-6-7-16(13-19)25(31)28-15-21-23(26(32)34-2)29(18-8-4-3-5-9-18)22-14-17(27)11-12-20(22)24(21)30/h3-14H,15H2,1-2H3,(H,28,31)
InChIKeyDEVVJTHPFRYQEM-UHFFFAOYSA-N
MW476.92 g/mol
LogP4.37
Rot. Bonds6

About methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208334) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208334
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Namemethyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2cccc(OC)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C26H21ClN2O5/c1-33-19-10-6-7-16(13-19)25(31)28-15-21-23(26(32)34-2)29(18-8-4-3-5-9-18)22-14-17(27)11-12-20(22)24(21)30/h3-14H,15H2,1-2H3,(H,28,31)
InChIKeyDEVVJTHPFRYQEM-UHFFFAOYSA-N
XLogP4.37
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208334) is methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)c2cccc(OC)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is DEVVJTHPFRYQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-33-19-10-6-7-16(13-19)25(31)28-15-21-23(26(32)34-2)29(18-8-4-3-5-9-18)22-14-17(27)11-12-20(22)24(21)30/h3-14H,15H2,1-2H3,(H,28,31).
What are the key properties of methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 476.92 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[(3-methoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).