3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid

C38H35NO6 — CID 66913001

IUPAC3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1cccc(OCc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C38H35NO6/c40-37(41)21-22-39(25-29-17-19-34(20-18-29)43-26-30-9-3-1-4-10-30)38(42)33-14-8-16-36(24-33)45-28-32-13-7-15-35(23-32)44-27-31-11-5-2-6-12-31/h1-20,23-24H,21-22,25-28H2,(H,40,41)
InChIKeySFKMIOKIRDVHKO-UHFFFAOYSA-N
MW601.70 g/mol
LogP7.54
Rot. Bonds15

About 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid

3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid (PubChem CID 66913001) has the molecular formula C38H35NO6 and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
PubChem CID66913001
Molecular FormulaC38H35NO6
Molecular Weight601.70 g/mol
Exact Mass601.25
IUPAC Name3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1cccc(OCc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C38H35NO6/c40-37(41)21-22-39(25-29-17-19-34(20-18-29)43-26-30-9-3-1-4-10-30)38(42)33-14-8-16-36(24-33)45-28-32-13-7-15-35(23-32)44-27-31-11-5-2-6-12-31/h1-20,23-24H,21-22,25-28H2,(H,40,41)
InChIKeySFKMIOKIRDVHKO-UHFFFAOYSA-N
XLogP7.54
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912964
ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912851
N-benzyl-N-(2-cyanoethyl)-3-phenylmethoxybenzamide
CID 43911798
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
2-(4-phenylmethoxy-N-[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]anilino)acetic acid
CID 66912772
N-benzyl-N-(2-cyanoethyl)-4-phenylmethoxybenzamide
CID 43911737
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
3-methoxy-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42725516
3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
CID 119207894
N-(2-morpholin-4-ylethyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42704967
N-benzyl-N-(2-cyanoethyl)-3-ethoxybenzamide
CID 43911736
3-[[4-[[3-(dimethylcarbamoyl)phenoxy]methyl]phenyl]methoxy]-N,N-dimethylbenzamide
CID 167758770

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid (CID 66913001) is 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1cccc(OCc2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid?
The InChIKey is SFKMIOKIRDVHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35NO6/c40-37(41)21-22-39(25-29-17-19-34(20-18-29)43-26-30-9-3-1-4-10-30)38(42)33-14-8-16-36(24-33)45-28-32-13-7-15-35(23-32)44-27-31-11-5-2-6-12-31/h1-20,23-24H,21-22,25-28H2,(H,40,41).
What are the key properties of 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid?
3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid has a molecular weight of 601.70 g/mol, XLogP of 7.54, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 66913001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).