3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid

C18H17Cl2NO5 — CID 68604708

IUPAC3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid
SMILESCOC(=O)NCC(OCc1cc(Cl)cc(C(=O)O)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H17Cl2NO5/c1-25-18(24)21-9-16(12-3-2-4-14(19)7-12)26-10-11-5-13(17(22)23)8-15(20)6-11/h2-8,16H,9-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyAGYPHRBNRYEFPJ-UHFFFAOYSA-N
MW398.24 g/mol
LogP4.31
Rot. Bonds7

About 3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid

3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid (PubChem CID 68604708) has the molecular formula C18H17Cl2NO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is 3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid
PubChem CID68604708
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.24 g/mol
Exact Mass397.05
IUPAC Name3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid
SMILESCOC(=O)NCC(OCc1cc(Cl)cc(C(=O)O)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H17Cl2NO5/c1-25-18(24)21-9-16(12-3-2-4-14(19)7-12)26-10-11-5-13(17(22)23)8-15(20)6-11/h2-8,16H,9-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyAGYPHRBNRYEFPJ-UHFFFAOYSA-N
XLogP4.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(3-chlorophenyl)-2-methoxyethyl]acetamide;hydrochloride
CID 119337049
3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid
CID 56833240
N-[2-(3-chlorophenyl)-2-methoxyethyl]-2-cyano-2-methylpropanamide
CID 71993870
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
(2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide
CID 96517717
methyl N-[2-[(3-chlorophenyl)methoxy]ethyl]carbamate
CID 14496167
5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid
CID 59378371
2-[(3-chlorophenyl)methoxy]-N-ethyl-2-(3-fluorophenyl)ethanamine
CID 65124788
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
2-[[(3-chlorophenyl)methoxy-phenylmethyl]amino]-N-methylacetamide
CID 70079864

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid?
The IUPAC name of 3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid (CID 68604708) is 3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid?
The canonical SMILES for 3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid is COC(=O)NCC(OCc1cc(Cl)cc(C(=O)O)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid?
The InChIKey is AGYPHRBNRYEFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5/c1-25-18(24)21-9-16(12-3-2-4-14(19)7-12)26-10-11-5-13(17(22)23)8-15(20)6-11/h2-8,16H,9-10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid?
3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid has a molecular weight of 398.24 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid is sourced from PubChem (CID 68604708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).