3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid

C18H17Cl3O4 — CID 58172978

IUPAC3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C18H17Cl3O4/c1-2-24-17(9-18(22)23)13-5-4-12(8-15(13)20)25-10-11-3-6-14(19)16(21)7-11/h3-8,17H,2,9-10H2,1H3,(H,22,23)
InChIKeyDHTPINXTFPDEOC-UHFFFAOYSA-N
MW403.69 g/mol
LogP5.78
Rot. Bonds8

About 3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid

3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 58172978) has the molecular formula C18H17Cl3O4 and a molecular weight of 403.69 g/mol. Its IUPAC name is 3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID58172978
Molecular FormulaC18H17Cl3O4
Molecular Weight403.69 g/mol
Exact Mass402.02
IUPAC Name3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C18H17Cl3O4/c1-2-24-17(9-18(22)23)13-5-4-12(8-15(13)20)25-10-11-3-6-14(19)16(21)7-11/h3-8,17H,2,9-10H2,1H3,(H,22,23)
InChIKeyDHTPINXTFPDEOC-UHFFFAOYSA-N
XLogP5.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.69
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Dichloro-phenyl)-5-hydroxy-4-(4-methoxy-benzyl)-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10412464
(4R,6R)-6-[2-(2,4-dichloro-6-phenylmethoxyphenyl)ethyl]-4-hydroxyoxan-2-one
CID 13186026
(4R,6R)-6-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl]-4-hydroxyoxan-2-one
CID 13186038
3-[4-[(3,4-Dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 45107281
(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 45107282
(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
CID 45107311
3-[4-[(3,4-Dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid
CID 58172984
3-[4-[(3,4-Dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid
CID 58172998
3-[4-[(3,4-Dichlorophenyl)methoxy]-2-fluorophenyl]-3-ethoxypropanoic acid
CID 58173002
(3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 67058186
4-((3,4-Dichlorobenzyl)oxy)benzoic acid
CID 2764449
(3R,5R)-7-(2,4-dichloro-6-phenylmethoxyphenyl)-3,5-dihydroxyheptanoic acid
CID 44285668

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid (CID 58172978) is 3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is DHTPINXTFPDEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3O4/c1-2-24-17(9-18(22)23)13-5-4-12(8-15(13)20)25-10-11-3-6-14(19)16(21)7-11/h3-8,17H,2,9-10H2,1H3,(H,22,23).
What are the key properties of 3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 403.69 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 58172978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).