1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid

C18H14Cl2FNO5 — CID 130184796

IUPAC1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Oc2cc(F)c(C(=O)NC3(C(=O)O)CC3)cc2Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FNO5/c1-26-14-3-2-9(6-11(14)19)27-15-8-13(21)10(7-12(15)20)16(23)22-18(4-5-18)17(24)25/h2-3,6-8H,4-5H2,1H3,(H,22,23)(H,24,25)
InChIKeyODPNPYHBSRIGKB-UHFFFAOYSA-N
MW414.22 g/mol
LogP4.28
Rot. Bonds6

About 1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid

1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 130184796) has the molecular formula C18H14Cl2FNO5 and a molecular weight of 414.22 g/mol. Its IUPAC name is 1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid
PubChem CID130184796
Molecular FormulaC18H14Cl2FNO5
Molecular Weight414.22 g/mol
Exact Mass413.02
IUPAC Name1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Oc2cc(F)c(C(=O)NC3(C(=O)O)CC3)cc2Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FNO5/c1-26-14-3-2-9(6-11(14)19)27-15-8-13(21)10(7-12(15)20)16(23)22-18(4-5-18)17(24)25/h2-3,6-8H,4-5H2,1H3,(H,22,23)(H,24,25)
InChIKeyODPNPYHBSRIGKB-UHFFFAOYSA-N
XLogP4.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351073
1-[(4-chloro-2-methoxybenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158312
1-[(3-fluoro-4-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351057
1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid
CID 89094316
1-[(2-amino-5-methoxybenzoyl)amino]cyclopropane-1-carboxylic acid
CID 115413408
5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-sulfamoylbenzamide
CID 72949786
1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid
CID 71564864
1-[(2,4-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329545
1-[(2,4-dichlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329570
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662
1-[(5-chloro-2-fluorobenzoyl)amino]-3-methoxycyclobutane-1-carboxylic acid
CID 146142387
4-[(3-fluoro-4-methoxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291543

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid (CID 130184796) is 1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid is COc1ccc(Oc2cc(F)c(C(=O)NC3(C(=O)O)CC3)cc2Cl)cc1Cl.
What is the InChIKey of 1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is ODPNPYHBSRIGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FNO5/c1-26-14-3-2-9(6-11(14)19)27-15-8-13(21)10(7-12(15)20)16(23)22-18(4-5-18)17(24)25/h2-3,6-8H,4-5H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid?
1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 414.22 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130184796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).