[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate

C28H25ClFNO5 — CID 10255750

IUPAC[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate
SMILESC/C=C/CC(=O)OCOC(=O)N(c1ccc(C(=O)c2ccccc2C)c(Cl)c1)c1ccc(F)cc1C
InChIInChI=1S/C28H25ClFNO5/c1-4-5-10-26(32)35-17-36-28(34)31(25-14-11-20(30)15-19(25)3)21-12-13-23(24(29)16-21)27(33)22-9-7-6-8-18(22)2/h4-9,11-16H,10,17H2,1-3H3/b5-4+
InChIKeyWHWZHEWHOGCFRK-SNAWJCMRSA-N
MW509.96 g/mol
LogP7.07
Rot. Bonds8

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

[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate (PubChem CID 10255750) 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 (E)-pent-3-enoate.

Molecular Properties

Compound Name[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate
PubChem CID10255750
Molecular FormulaC28H25ClFNO5
Molecular Weight509.96 g/mol
Exact Mass509.14
IUPAC Name[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate
SMILESC/C=C/CC(=O)OCOC(=O)N(c1ccc(C(=O)c2ccccc2C)c(Cl)c1)c1ccc(F)cc1C
InChIInChI=1S/C28H25ClFNO5/c1-4-5-10-26(32)35-17-36-28(34)31(25-14-11-20(30)15-19(25)3)21-12-13-23(24(29)16-21)27(33)22-9-7-6-8-18(22)2/h4-9,11-16H,10,17H2,1-3H3/b5-4+
InChIKeyWHWZHEWHOGCFRK-SNAWJCMRSA-N
XLogP7.07
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 ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate
CID 10458993
[[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-chloronaphthalen-1-yl)-(5-fluoro-2-methylphenyl)methanone
CID 79591384
(4-amino-2-chlorophenyl)-(4-fluoro-2-methylphenyl)methanone
CID 18618724
(2-chloro-4-fluorophenyl)-(4-chloronaphthalen-1-yl)methanone
CID 79591394
(2-chloro-4-methoxyphenyl)-(4-fluoro-2-methylphenyl)methanone
CID 113399945
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)-(2,5-dimethylphenyl)methanone
CID 43159718

Frequently Asked Questions

What is the IUPAC name of [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate?
The IUPAC name of [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate (CID 10255750) is [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate.
What is the SMILES notation for [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate?
The canonical SMILES for [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate is C/C=C/CC(=O)OCOC(=O)N(c1ccc(C(=O)c2ccccc2C)c(Cl)c1)c1ccc(F)cc1C.
What is the InChIKey of [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate?
The InChIKey is WHWZHEWHOGCFRK-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H25ClFNO5/c1-4-5-10-26(32)35-17-36-28(34)31(25-14-11-20(30)15-19(25)3)21-12-13-23(24(29)16-21)27(33)22-9-7-6-8-18(22)2/h4-9,11-16H,10,17H2,1-3H3/b5-4+.
What are the key properties of [[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate?
[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate has a molecular weight of 509.96 g/mol, XLogP of 7.07, 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 (E)-pent-3-enoate is sourced from PubChem (CID 10255750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).