(3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid

C20H25NO4 — CID 124564505

IUPAC(3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OCc2cccc(N(C)C)c2)cc1
InChIInChI=1S/C20H25NO4/c1-4-24-19(13-20(22)23)16-8-10-18(11-9-16)25-14-15-6-5-7-17(12-15)21(2)3/h5-12,19H,4,13-14H2,1-3H3,(H,22,23)/t19-/m0/s1
InChIKeyIKHKYCDHIRCMOU-IBGZPJMESA-N
MW343.42 g/mol
LogP3.88
Rot. Bonds9

About (3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid

(3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 124564505) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID124564505
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OCc2cccc(N(C)C)c2)cc1
InChIInChI=1S/C20H25NO4/c1-4-24-19(13-20(22)23)16-8-10-18(11-9-16)25-14-15-6-5-7-17(12-15)21(2)3/h5-12,19H,4,13-14H2,1-3H3,(H,22,23)/t19-/m0/s1
InChIKeyIKHKYCDHIRCMOU-IBGZPJMESA-N
XLogP3.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564510
3-ethoxy-3-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]propanoic acid
CID 122185441
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 122185442
3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 67058088
4-[[3-(dimethylamino)phenyl]methoxy]benzonitrile
CID 82245048
(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564472
(3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564471
3-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
CID 69393019
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137
(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
CID 70836468
3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane
CID 143106387

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of (3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid (CID 124564505) is (3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid is CCO[C@@H](CC(=O)O)c1ccc(OCc2cccc(N(C)C)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is IKHKYCDHIRCMOU-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO4/c1-4-24-19(13-20(22)23)16-8-10-18(11-9-16)25-14-15-6-5-7-17(12-15)21(2)3/h5-12,19H,4,13-14H2,1-3H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
(3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 124564505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).