2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid

C32H26ClNO4 — CID 147703809

IUPAC2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid
SMILESCC(OC(=O)NC1=C(c2ccc(-c3ccc(CC(=O)O)cc3)cc2)Cc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C32H26ClNO4/c1-20(26-7-4-5-9-29(26)33)38-32(37)34-31-27-8-3-2-6-25(27)19-28(31)24-16-14-23(15-17-24)22-12-10-21(11-13-22)18-30(35)36/h2-17,20H,18-19H2,1H3,(H,34,37)(H,35,36)
InChIKeyGTJMXOOKNVMMJW-UHFFFAOYSA-N
MW524.02 g/mol
LogP7.55
Rot. Bonds7

About 2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid

2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid (PubChem CID 147703809) has the molecular formula C32H26ClNO4 and a molecular weight of 524.02 g/mol. Its IUPAC name is 2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid
PubChem CID147703809
Molecular FormulaC32H26ClNO4
Molecular Weight524.02 g/mol
Exact Mass523.16
IUPAC Name2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid
SMILESCC(OC(=O)NC1=C(c2ccc(-c3ccc(CC(=O)O)cc3)cc2)Cc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C32H26ClNO4/c1-20(26-7-4-5-9-29(26)33)38-32(37)34-31-27-8-3-2-6-25(27)19-28(31)24-16-14-23(15-17-24)22-12-10-21(11-13-22)18-30(35)36/h2-17,20H,18-19H2,1H3,(H,34,37)(H,35,36)
InChIKeyGTJMXOOKNVMMJW-UHFFFAOYSA-N
XLogP7.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid
CID 71266603
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid
CID 71265924
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid
CID 71265873
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 50923948
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid
CID 71267118
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid
CID 71266050
2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid
CID 71266544
2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid
CID 71265223
2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid
CID 71265840

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid (CID 147703809) is 2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid is CC(OC(=O)NC1=C(c2ccc(-c3ccc(CC(=O)O)cc3)cc2)Cc2ccccc21)c1ccccc1Cl.
What is the InChIKey of 2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid?
The InChIKey is GTJMXOOKNVMMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClNO4/c1-20(26-7-4-5-9-29(26)33)38-32(37)34-31-27-8-3-2-6-25(27)19-28(31)24-16-14-23(15-17-24)22-12-10-21(11-13-22)18-30(35)36/h2-17,20H,18-19H2,1H3,(H,34,37)(H,35,36).
What are the key properties of 2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid has a molecular weight of 524.02 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 147703809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).