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

C28H25ClFNO5 — CID 10458993

IUPAC[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate
SMILESCc1ccccc1C(=O)c1ccc(N(C(=O)OCOC(=O)CC2CC2)c2ccc(F)cc2C)cc1Cl
InChIInChI=1S/C28H25ClFNO5/c1-17-5-3-4-6-22(17)27(33)23-11-10-21(15-24(23)29)31(25-12-9-20(30)13-18(25)2)28(34)36-16-35-26(32)14-19-7-8-19/h3-6,9-13,15,19H,7-8,14,16H2,1-2H3
InChIKeyZRBCZZNQUDCZPB-UHFFFAOYSA-N
MW509.96 g/mol
LogP6.90
Rot. Bonds8

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

[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate (PubChem CID 10458993) has the molecular formula C28H25ClFNO5 and a molecular weight of 509.96 g/mol. Its IUPAC name is [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate.

Molecular Properties

Compound Name[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate
PubChem CID10458993
Molecular FormulaC28H25ClFNO5
Molecular Weight509.96 g/mol
Exact Mass509.14
IUPAC Name[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate
SMILESCc1ccccc1C(=O)c1ccc(N(C(=O)OCOC(=O)CC2CC2)c2ccc(F)cc2C)cc1Cl
InChIInChI=1S/C28H25ClFNO5/c1-17-5-3-4-6-22(17)27(33)23-11-10-21(15-24(23)29)31(25-12-9-20(30)13-18(25)2)28(34)36-16-35-26(32)14-19-7-8-19/h3-6,9-13,15,19H,7-8,14,16H2,1-2H3
InChIKeyZRBCZZNQUDCZPB-UHFFFAOYSA-N
XLogP6.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 56.90
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-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate
CID 10255750
[[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate
CID 10007605
4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
CID 11758104
[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamic acid
CID 91484056
(4-amino-2-chlorophenyl)-(4-fluoro-2-methylphenyl)methanone
CID 18618724
(2-chloro-4-fluorophenyl)-(2-cyclobutylphenyl)methanone
CID 114601820
(2-chloro-4-methoxyphenyl)-(4-fluoro-2-methylphenyl)methanone
CID 113399945
(4-chloronaphthalen-1-yl)-(5-fluoro-2-methylphenyl)methanone
CID 79591384
bis[2-chloro-4-(diethylamino)phenyl]methanone
CID 139673948
(2-chloro-4-fluorophenyl)-(2-methoxyphenyl)methanone
CID 62946338
(2-chloro-4-fluorophenyl)-(4-chloro-2-methylphenyl)methanone
CID 146005847
(2-chloro-4-fluorophenyl)-(4-chloronaphthalen-1-yl)methanone
CID 79591394

Frequently Asked Questions

What is the IUPAC name of [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate?
The IUPAC name of [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate (CID 10458993) is [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate.
What is the SMILES notation for [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate?
The canonical SMILES for [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate is Cc1ccccc1C(=O)c1ccc(N(C(=O)OCOC(=O)CC2CC2)c2ccc(F)cc2C)cc1Cl.
What is the InChIKey of [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate?
The InChIKey is ZRBCZZNQUDCZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO5/c1-17-5-3-4-6-22(17)27(33)23-11-10-21(15-24(23)29)31(25-12-9-20(30)13-18(25)2)28(34)36-16-35-26(32)14-19-7-8-19/h3-6,9-13,15,19H,7-8,14,16H2,1-2H3.
What are the key properties of [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate?
[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate has a molecular weight of 509.96 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate is sourced from PubChem (CID 10458993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).