2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid

C18H22ClNO5 — CID 56807913

IUPAC2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCOC(=O)c1cc(NC(=O)CC2(CC(=O)O)CCCCC2)ccc1Cl
InChIInChI=1S/C18H22ClNO5/c1-25-17(24)13-9-12(5-6-14(13)19)20-15(21)10-18(11-16(22)23)7-3-2-4-8-18/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyHSKSPLIGBVGNSE-UHFFFAOYSA-N
MW367.83 g/mol
LogP3.88
Rot. Bonds6

About 2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 56807913) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID56807913
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Name2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCOC(=O)c1cc(NC(=O)CC2(CC(=O)O)CCCCC2)ccc1Cl
InChIInChI=1S/C18H22ClNO5/c1-25-17(24)13-9-12(5-6-14(13)19)20-15(21)10-18(11-16(22)23)7-3-2-4-8-18/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyHSKSPLIGBVGNSE-UHFFFAOYSA-N
XLogP3.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-carbamoyl-3-methylanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 119115370
2-[1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]cyclopentyl]acetic acid
CID 51037570
2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 60662784
methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506
2-[1-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 31616634
2-[1-(aminomethyl)cyclohexyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 104677385
methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate
CID 72889670
2-[1-[2-[2-(2,5-dichlorobenzoyl)hydrazinyl]-2-oxoethyl]cyclohexyl]acetic acid
CID 31617015
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060
2-[1-[2-[(3-chloro-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 103094005
methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate
CID 37230490
2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 18877711

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid (CID 56807913) is 2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid is COC(=O)c1cc(NC(=O)CC2(CC(=O)O)CCCCC2)ccc1Cl.
What is the InChIKey of 2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is HSKSPLIGBVGNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-25-17(24)13-9-12(5-6-14(13)19)20-15(21)10-18(11-16(22)23)7-3-2-4-8-18/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 367.83 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56807913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).