[[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate

C28H26Cl2FNO5 — CID 10007605

IUPAC[[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate
SMILESCc1cc(Cl)ccc1C(=O)c1ccc(N(C(=O)OCOC(=O)CC(C)C)c2ccc(F)cc2C)cc1Cl
InChIInChI=1S/C28H26Cl2FNO5/c1-16(2)11-26(33)36-15-37-28(35)32(25-10-6-20(31)13-18(25)4)21-7-9-23(24(30)14-21)27(34)22-8-5-19(29)12-17(22)3/h5-10,12-14,16H,11,15H2,1-4H3
InChIKeyJVPZXLOWRULUSS-UHFFFAOYSA-N
MW546.42 g/mol
LogP7.80
Rot. Bonds8

About [[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate

[[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate (PubChem CID 10007605) has the molecular formula C28H26Cl2FNO5 and a molecular weight of 546.42 g/mol. Its IUPAC name is [[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate.

Molecular Properties

Compound Name[[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate
PubChem CID10007605
Molecular FormulaC28H26Cl2FNO5
Molecular Weight546.42 g/mol
Exact Mass545.12
IUPAC Name[[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate
SMILESCc1cc(Cl)ccc1C(=O)c1ccc(N(C(=O)OCOC(=O)CC(C)C)c2ccc(F)cc2C)cc1Cl
InChIInChI=1S/C28H26Cl2FNO5/c1-16(2)11-26(33)36-15-37-28(35)32(25-10-6-20(31)13-18(25)4)21-7-9-23(24(30)14-21)27(34)22-8-5-19(29)12-17(22)3/h5-10,12-14,16H,11,15H2,1-4H3
InChIKeyJVPZXLOWRULUSS-UHFFFAOYSA-N
XLogP7.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamic acid
CID 91484056
[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate
CID 10458993
[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate
CID 10255750
(2-chloro-4-fluorophenyl)-(4-chloro-2-methylphenyl)methanone
CID 146005847
(4-chloro-2-fluorophenyl)-(4-fluoro-2-methylphenyl)methanone
CID 55181742
(4-amino-2-chlorophenyl)-(4-fluoro-2-methylphenyl)methanone
CID 18618724
(2-chloro-4-methoxyphenyl)-(4-fluoro-2-methylphenyl)methanone
CID 113399945
(5-chloro-2-methoxyphenyl)-(4-fluoro-2-methylphenyl)methanone
CID 81274056
bis[2-chloro-4-(diethylamino)phenyl]methanone
CID 139673948
(2,4-dichlorophenyl)-(2,4-difluorophenyl)methanone
CID 43159987
(2-chloro-4-fluorophenyl)-(4-methyl-2-methylsulfanylphenyl)methanone
CID 142346682
(2-chloro-4-fluorophenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43338130

Frequently Asked Questions

What is the IUPAC name of [[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate?
The IUPAC name of [[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate (CID 10007605) is [[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate.
What is the SMILES notation for [[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate?
The canonical SMILES for [[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate is Cc1cc(Cl)ccc1C(=O)c1ccc(N(C(=O)OCOC(=O)CC(C)C)c2ccc(F)cc2C)cc1Cl.
What is the InChIKey of [[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate?
The InChIKey is JVPZXLOWRULUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FNO5/c1-16(2)11-26(33)36-15-37-28(35)32(25-10-6-20(31)13-18(25)4)21-7-9-23(24(30)14-21)27(34)22-8-5-19(29)12-17(22)3/h5-10,12-14,16H,11,15H2,1-4H3.
What are the key properties of [[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate?
[[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate has a molecular weight of 546.42 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate is sourced from PubChem (CID 10007605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).