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

C18H17ClFNO4 — CID 58330079

IUPAC5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid
SMILESCC(=O)NCCOC(c1cccc(Cl)c1)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C18H17ClFNO4/c1-11(22)21-7-8-25-17(12-3-2-4-14(19)9-12)13-5-6-16(20)15(10-13)18(23)24/h2-6,9-10,17H,7-8H2,1H3,(H,21,22)(H,23,24)
InChIKeyQIGXPKJJDNFEOW-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.42
Rot. Bonds7

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

5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid (PubChem CID 58330079) has the molecular formula C18H17ClFNO4 and a molecular weight of 365.79 g/mol. Its IUPAC name is 5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid
PubChem CID58330079
Molecular FormulaC18H17ClFNO4
Molecular Weight365.79 g/mol
Exact Mass365.08
IUPAC Name5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid
SMILESCC(=O)NCCOC(c1cccc(Cl)c1)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C18H17ClFNO4/c1-11(22)21-7-8-25-17(12-3-2-4-14(19)9-12)13-5-6-16(20)15(10-13)18(23)24/h2-6,9-10,17H,7-8H2,1H3,(H,21,22)(H,23,24)
InChIKeyQIGXPKJJDNFEOW-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid
CID 59378371
2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid
CID 67251310
N-[2-[bis(4-fluorophenyl)methoxy]ethyl]acetamide
CID 21411013
methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate
CID 59378372
2-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid
CID 56833240
N-[3-(3-chlorophenyl)-3-(dimethylamino)propyl]acetamide
CID 70558605
4-(2-acetamidoethoxy)-2-fluorobenzoic acid
CID 107675500
2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid
CID 67079286
2-(3-acetamidopropoxy)-5-chlorobenzoic acid
CID 67057090
2-(2-acetamidoethylamino)-2-(4-chlorophenyl)acetic acid
CID 82344881

Frequently Asked Questions

What is the IUPAC name of 5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid (CID 58330079) is 5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid is CC(=O)NCCOC(c1cccc(Cl)c1)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid?
The InChIKey is QIGXPKJJDNFEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4/c1-11(22)21-7-8-25-17(12-3-2-4-14(19)9-12)13-5-6-16(20)15(10-13)18(23)24/h2-6,9-10,17H,7-8H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid?
5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid has a molecular weight of 365.79 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 58330079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).