4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol

C27H31NO6 — CID 164862986

IUPAC4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
SMILESCO.O=C(O)CCC(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C26H27NO5.CH4O/c28-25(13-14-26(29)30)27-16-15-20-11-12-23(31-18-21-7-3-1-4-8-21)24(17-20)32-19-22-9-5-2-6-10-22;1-2/h1-12,17H,13-16,18-19H2,(H,27,28)(H,29,30);2H,1H3
InChIKeyWJMGGQQSPKWORI-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.98
Rot. Bonds12

About 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol

4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol (PubChem CID 164862986) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol.

Molecular Properties

Compound Name4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
PubChem CID164862986
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
SMILESCO.O=C(O)CCC(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C26H27NO5.CH4O/c28-25(13-14-26(29)30)27-16-15-20-11-12-23(31-18-21-7-3-1-4-8-21)24(17-20)32-19-22-9-5-2-6-10-22;1-2/h1-12,17H,13-16,18-19H2,(H,27,28)(H,29,30);2H,1H3
InChIKeyWJMGGQQSPKWORI-UHFFFAOYSA-N
XLogP3.98
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen
CID 164863001
4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151980
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20986012
4-[2-[3-[(4-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22680888
4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151773
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 11122675
4-(5-methoxy-2-methyl-4-phenylmethoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-4-methylpentanamide
CID 137465652
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 9151456
[4-[2-(methoxycarbonylamino)ethyl]-2-phenylmethoxyphenyl] N-methylcarbamate;hydrochloride
CID 173105062

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol?
The IUPAC name of 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol (CID 164862986) is 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol.
What is the SMILES notation for 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol?
The canonical SMILES for 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol is CO.O=C(O)CCC(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol?
The InChIKey is WJMGGQQSPKWORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5.CH4O/c28-25(13-14-26(29)30)27-16-15-20-11-12-23(31-18-21-7-3-1-4-8-21)24(17-20)32-19-22-9-5-2-6-10-22;1-2/h1-12,17H,13-16,18-19H2,(H,27,28)(H,29,30);2H,1H3.
What are the key properties of 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol?
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol has a molecular weight of 465.55 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol is sourced from PubChem (CID 164862986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).