(4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea

C41H31Cl2F2N3O5 — CID 159705006

IUPAC(4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea
SMILESCOc1ccc(C(=O)c2ccc(N)cc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(C(=O)c2ccc(NC(N)=O)cc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H16ClFN2O3.C20H15ClFNO2/c1-28-17-10-9-16(19(23)18(17)13-3-2-4-14(22)11-13)20(26)12-5-7-15(8-6-12)25-21(24)27;1-25-17-10-9-16(20(24)12-5-7-15(23)8-6-12)19(22)18(17)13-3-2-4-14(21)11-13/h2-11H,1H3,(H3,24,25,27);2-11H,23H2,1H3
InChIKeyMYCGKIAHYSCVKJ-UHFFFAOYSA-N
MW754.62 g/mol
LogP9.84
Rot. Bonds9

About (4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea

(4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea (PubChem CID 159705006) has the molecular formula C41H31Cl2F2N3O5 and a molecular weight of 754.62 g/mol. Its IUPAC name is (4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea.

Molecular Properties

Compound Name(4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea
PubChem CID159705006
Molecular FormulaC41H31Cl2F2N3O5
Molecular Weight754.62 g/mol
Exact Mass753.16
IUPAC Name(4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea
SMILESCOc1ccc(C(=O)c2ccc(N)cc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(C(=O)c2ccc(NC(N)=O)cc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H16ClFN2O3.C20H15ClFNO2/c1-28-17-10-9-16(19(23)18(17)13-3-2-4-14(22)11-13)20(26)12-5-7-15(8-6-12)25-21(24)27;1-25-17-10-9-16(20(24)12-5-7-15(23)8-6-12)19(22)18(17)13-3-2-4-14(21)11-13/h2-11H,1H3,(H3,24,25,27);2-11H,23H2,1H3
InChIKeyMYCGKIAHYSCVKJ-UHFFFAOYSA-N
XLogP9.84
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.62
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]acetamide
CID 58019879
[4-[2-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-2-hydroxyethyl]phenyl]urea
CID 68790612
[4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea
CID 69003911
[4-[3-(3-chlorophenyl)-4-methoxy-N-methylanilino]phenyl]urea
CID 58019940
N-(4-aminophenyl)-3-fluoro-4-methoxybenzamide
CID 55125214
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine
CID 58020028
(5-chloro-2-methoxyphenyl)-(2,3-difluorophenyl)methanone
CID 113425387
4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline
CID 58019873
(3,4-dimethoxyphenyl)-(2,3,4-trifluorophenyl)methanone
CID 62963923
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818
2-(3-chlorophenyl)-4-methoxy-3-(pentanoylamino)benzamide
CID 175825151
(3,4-dimethoxyphenyl)urea
CID 21197430

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea?
The IUPAC name of (4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea (CID 159705006) is (4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea.
What is the SMILES notation for (4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea?
The canonical SMILES for (4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea is COc1ccc(C(=O)c2ccc(N)cc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(C(=O)c2ccc(NC(N)=O)cc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of (4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea?
The InChIKey is MYCGKIAHYSCVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3.C20H15ClFNO2/c1-28-17-10-9-16(19(23)18(17)13-3-2-4-14(22)11-13)20(26)12-5-7-15(8-6-12)25-21(24)27;1-25-17-10-9-16(20(24)12-5-7-15(23)8-6-12)19(22)18(17)13-3-2-4-14(21)11-13/h2-11H,1H3,(H3,24,25,27);2-11H,23H2,1H3.
What are the key properties of (4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea?
(4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea has a molecular weight of 754.62 g/mol, XLogP of 9.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea is sourced from PubChem (CID 159705006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).