5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid

C18H17ClFNO5 — CID 59378371

IUPAC5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid
SMILESCOC(=O)NCCOC(c1cccc(Cl)c1)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C18H17ClFNO5/c1-25-18(24)21-7-8-26-16(11-3-2-4-13(19)9-11)12-5-6-15(20)14(10-12)17(22)23/h2-6,9-10,16H,7-8H2,1H3,(H,21,24)(H,22,23)
InChIKeyRMTVHEBFDPJDJU-UHFFFAOYSA-N
MW381.79 g/mol
LogP3.64
Rot. Bonds7

About 5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid

5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid (PubChem CID 59378371) has the molecular formula C18H17ClFNO5 and a molecular weight of 381.79 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid
PubChem CID59378371
Molecular FormulaC18H17ClFNO5
Molecular Weight381.79 g/mol
Exact Mass381.08
IUPAC Name5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid
SMILESCOC(=O)NCCOC(c1cccc(Cl)c1)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C18H17ClFNO5/c1-25-18(24)21-7-8-26-16(11-3-2-4-13(19)9-11)12-5-6-15(20)14(10-12)17(22)23/h2-6,9-10,16H,7-8H2,1H3,(H,21,24)(H,22,23)
InChIKeyRMTVHEBFDPJDJU-UHFFFAOYSA-N
XLogP3.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid
CID 58330079
methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate
CID 59378372
3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid
CID 56833240
2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid
CID 67251310
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate
CID 68724058
methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 75068159
methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 68725601
methyl N-[2-[3-(3-chlorophenyl)-3-(propan-2-ylamino)propoxy]ethyl]carbamate
CID 69175520
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 68857402
methyl N-[2-[(3-chlorophenyl)methoxy]ethyl]carbamate
CID 14496167
2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid
CID 67079286

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid (CID 59378371) is 5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid is COC(=O)NCCOC(c1cccc(Cl)c1)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid?
The InChIKey is RMTVHEBFDPJDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO5/c1-25-18(24)21-7-8-26-16(11-3-2-4-13(19)9-11)12-5-6-15(20)14(10-12)17(22)23/h2-6,9-10,16H,7-8H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid?
5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid has a molecular weight of 381.79 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59378371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).