1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea

C32H26ClN3O4 — CID 166324760

IUPAC1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea
SMILESCOc1ccc2ccnc(C(C)NC(=O)Nc3cc(Cl)ccc3Oc3ccc(C(=O)c4ccccc4)cc3)c2c1
InChIInChI=1S/C32H26ClN3O4/c1-20(30-27-19-26(39-2)14-8-21(27)16-17-34-30)35-32(38)36-28-18-24(33)11-15-29(28)40-25-12-9-23(10-13-25)31(37)22-6-4-3-5-7-22/h3-20H,1-2H3,(H2,35,36,38)
InChIKeyYIDHSIICICLDMV-UHFFFAOYSA-N
MW552.03 g/mol
LogP7.80
Rot. Bonds8

About 1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea

1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea (PubChem CID 166324760) has the molecular formula C32H26ClN3O4 and a molecular weight of 552.03 g/mol. Its IUPAC name is 1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea
PubChem CID166324760
Molecular FormulaC32H26ClN3O4
Molecular Weight552.03 g/mol
Exact Mass551.16
IUPAC Name1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea
SMILESCOc1ccc2ccnc(C(C)NC(=O)Nc3cc(Cl)ccc3Oc3ccc(C(=O)c4ccccc4)cc3)c2c1
InChIInChI=1S/C32H26ClN3O4/c1-20(30-27-19-26(39-2)14-8-21(27)16-17-34-30)35-32(38)36-28-18-24(33)11-15-29(28)40-25-12-9-23(10-13-25)31(37)22-6-4-3-5-7-22/h3-20H,1-2H3,(H2,35,36,38)
InChIKeyYIDHSIICICLDMV-UHFFFAOYSA-N
XLogP7.80
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.03
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
1-(5-chloro-2-methoxyphenyl)-3-(1-pyridin-2-ylethyl)urea
CID 17182579
6-chloro-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]pyridine-3-carboxamide
CID 26267192
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-6-methoxypyridine-3-carboxamide
CID 134056596
N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide
CID 166283715
1-(2,5-dimethoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 40636303
1-(2,5-dimethoxyphenyl)-3-[(1R)-1-phenylethyl]urea
CID 40636304
N-(5-chloro-2-phenoxyphenyl)-6-methoxypyridine-3-carboxamide
CID 30779619
N-(5-chloro-2-phenoxyphenyl)benzamide
CID 956230
(2R)-N-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxybutanamide
CID 92685827
N-[2-(4-benzoylphenoxy)-5-chlorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 4841709
N-(5-chloro-2-phenoxyphenyl)-4-prop-2-enoxybenzamide
CID 9172914

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea?
The IUPAC name of 1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea (CID 166324760) is 1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea?
The canonical SMILES for 1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea is COc1ccc2ccnc(C(C)NC(=O)Nc3cc(Cl)ccc3Oc3ccc(C(=O)c4ccccc4)cc3)c2c1.
What is the InChIKey of 1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea?
The InChIKey is YIDHSIICICLDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O4/c1-20(30-27-19-26(39-2)14-8-21(27)16-17-34-30)35-32(38)36-28-18-24(33)11-15-29(28)40-25-12-9-23(10-13-25)31(37)22-6-4-3-5-7-22/h3-20H,1-2H3,(H2,35,36,38).
What are the key properties of 1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea?
1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea has a molecular weight of 552.03 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzoylphenoxy)-5-chlorophenyl]-3-[1-(7-methoxyisoquinolin-1-yl)ethyl]urea is sourced from PubChem (CID 166324760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).