N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide

C47H35ClN4O5 — CID 155778894

IUPACN-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide
SMILESCOc1ccccc1CNC(=O)c1cccc(Oc2cc(-c3ccc4nccc(Oc5cccc(C(=O)NCc6ccccc6Cl)c5)c4c3)nc3ccccc23)c1
InChIInChI=1S/C47H35ClN4O5/c1-55-43-19-7-3-11-34(43)29-51-47(54)32-13-9-15-36(25-32)57-45-27-42(52-41-18-6-4-16-37(41)45)30-20-21-40-38(26-30)44(22-23-49-40)56-35-14-8-12-31(24-35)46(53)50-28-33-10-2-5-17-39(33)48/h2-27H,28-29H2,1H3,(H,50,53)(H,51,54)
InChIKeyVUAUBZLTSSRXQZ-UHFFFAOYSA-N
MW771.27 g/mol
LogP10.56
Rot. Bonds12

About N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide

N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide (PubChem CID 155778894) has the molecular formula C47H35ClN4O5 and a molecular weight of 771.27 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide
PubChem CID155778894
Molecular FormulaC47H35ClN4O5
Molecular Weight771.27 g/mol
Exact Mass770.23
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide
SMILESCOc1ccccc1CNC(=O)c1cccc(Oc2cc(-c3ccc4nccc(Oc5cccc(C(=O)NCc6ccccc6Cl)c5)c4c3)nc3ccccc23)c1
InChIInChI=1S/C47H35ClN4O5/c1-55-43-19-7-3-11-34(43)29-51-47(54)32-13-9-15-36(25-32)57-45-27-42(52-41-18-6-4-16-37(41)45)30-20-21-40-38(26-30)44(22-23-49-40)56-35-14-8-12-31(24-35)46(53)50-28-33-10-2-5-17-39(33)48/h2-27H,28-29H2,1H3,(H,50,53)(H,51,54)
InChIKeyVUAUBZLTSSRXQZ-UHFFFAOYSA-N
XLogP10.56
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.27
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-3-quinolin-4-yloxybenzamide
CID 155779033
N-[(2-chlorophenyl)methyl]-3-methoxybenzamide
CID 790117
N-[2-(2-methylphenyl)ethyl]-3-quinolin-4-yloxybenzamide
CID 167571163
2-(2-chlorophenyl)-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 994293
N-[(4-cyanophenyl)methyl]-3-quinolin-4-yloxybenzamide
CID 166050621
N-benzyl-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-2-carboxamide
CID 67520391
3-(6-methoxy-7-methylquinolin-4-yl)oxy-N-(pyridin-4-ylmethyl)benzamide
CID 167695764
N-[(2-chlorophenyl)methyl]-3-ethoxybenzamide
CID 2971835
4-methoxy-N-[(3-methoxyphenyl)methyl]-2-(4-methylphenyl)quinoline-6-carboxamide
CID 46319113
N-[(2-chlorophenyl)methyl]-2-(3-methoxyanilino)pyridine-4-carboxamide
CID 109170757
N-[(2-methoxyphenyl)methyl]-6-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 50798396
N-[(2-chlorophenyl)methyl]-3-(2-methylprop-2-enoxy)benzamide
CID 17194215

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide (CID 155778894) is N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide is COc1ccccc1CNC(=O)c1cccc(Oc2cc(-c3ccc4nccc(Oc5cccc(C(=O)NCc6ccccc6Cl)c5)c4c3)nc3ccccc23)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
The InChIKey is VUAUBZLTSSRXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35ClN4O5/c1-55-43-19-7-3-11-34(43)29-51-47(54)32-13-9-15-36(25-32)57-45-27-42(52-41-18-6-4-16-37(41)45)30-20-21-40-38(26-30)44(22-23-49-40)56-35-14-8-12-31(24-35)46(53)50-28-33-10-2-5-17-39(33)48/h2-27H,28-29H2,1H3,(H,50,53)(H,51,54).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide has a molecular weight of 771.27 g/mol, XLogP of 10.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[6-[4-[3-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide is sourced from PubChem (CID 155778894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).