2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H41NO3 — CID 90377468

IUPAC2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(/C=C/c3ccccc3)c2N)cc1C
InChIInChI=1S/C37H41NO3/c1-22-14-17-28(20-24(22)3)31-26(5)32(29-18-15-23(2)25(4)21-29)34(38)30(19-16-27-12-10-9-11-13-27)33(31)35(36(39)40)41-37(6,7)8/h9-21,35H,38H2,1-8H3,(H,39,40)/b19-16+
InChIKeyRPOVLDSHAWLOCS-KNTRCKAVSA-N
MW547.74 g/mol
LogP9.26
Rot. Bonds7

About 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377468) has the molecular formula C37H41NO3 and a molecular weight of 547.74 g/mol. Its IUPAC name is 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377468
Molecular FormulaC37H41NO3
Molecular Weight547.74 g/mol
Exact Mass547.31
IUPAC Name2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(/C=C/c3ccccc3)c2N)cc1C
InChIInChI=1S/C37H41NO3/c1-22-14-17-28(20-24(22)3)31-26(5)32(29-18-15-23(2)25(4)21-29)34(38)30(19-16-27-12-10-9-11-13-27)33(31)35(36(39)40)41-37(6,7)8/h9-21,35H,38H2,1-8H3,(H,39,40)/b19-16+
InChIKeyRPOVLDSHAWLOCS-KNTRCKAVSA-N
XLogP9.26
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377468) is 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(/C=C/c3ccccc3)c2N)cc1C.
What is the InChIKey of 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RPOVLDSHAWLOCS-KNTRCKAVSA-N. The full InChI is InChI=1S/C37H41NO3/c1-22-14-17-28(20-24(22)3)31-26(5)32(29-18-15-23(2)25(4)21-29)34(38)30(19-16-27-12-10-9-11-13-27)33(31)35(36(39)40)41-37(6,7)8/h9-21,35H,38H2,1-8H3,(H,39,40)/b19-16+.
What are the key properties of 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 547.74 g/mol, XLogP of 9.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methyl-6-[(E)-2-phenylethenyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).