2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid

C27H29NO5 — CID 59219150

IUPAC2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
SMILESCCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(CC)cc1
InChIInChI=1S/C27H29NO5/c1-3-19-8-10-20(11-9-19)18-33-27(31)28-17-24-16-23(12-13-25(24)32-4-2)22-7-5-6-21(14-22)15-26(29)30/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyIXGOIGMOPWLPQU-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.37
Rot. Bonds10

About 2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid

2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid (PubChem CID 59219150) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
PubChem CID59219150
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
SMILESCCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(CC)cc1
InChIInChI=1S/C27H29NO5/c1-3-19-8-10-20(11-9-19)18-33-27(31)28-17-24-16-23(12-13-25(24)32-4-2)22-7-5-6-21(14-22)15-26(29)30/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyIXGOIGMOPWLPQU-UHFFFAOYSA-N
XLogP5.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59218875
2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59219155
2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid
CID 59219299
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
methyl 2-[3-[3-(aminomethyl)-4-ethoxyphenyl]phenyl]acetate
CID 59219100
3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 142193214
2-[(4-ethylphenyl)methoxycarbonylamino]acetic acid
CID 95452896
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid (CID 59219150) is 2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid is CCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(CC)cc1.
What is the InChIKey of 2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is IXGOIGMOPWLPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-3-19-8-10-20(11-9-19)18-33-27(31)28-17-24-16-23(12-13-25(24)32-4-2)22-7-5-6-21(14-22)15-26(29)30/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 447.53 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59219150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).