2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H43NO3 — CID 90380378

IUPAC2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-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)c2NCc2ccccc2)cc1C
InChIInChI=1S/C37H43NO3/c1-22-15-17-29(19-24(22)3)31-26(5)32(30-18-16-23(2)25(4)20-30)34(38-21-28-13-11-10-12-14-28)27(6)33(31)35(36(39)40)41-37(7,8)9/h10-20,35,38H,21H2,1-9H3,(H,39,40)
InChIKeyMOKPINZHZDCEEV-UHFFFAOYSA-N
MW549.76 g/mol
LogP9.42
Rot. Bonds8

About 2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380378) has the molecular formula C37H43NO3 and a molecular weight of 549.76 g/mol. Its IUPAC name is 2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380378
Molecular FormulaC37H43NO3
Molecular Weight549.76 g/mol
Exact Mass549.32
IUPAC Name2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-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)c2NCc2ccccc2)cc1C
InChIInChI=1S/C37H43NO3/c1-22-15-17-29(19-24(22)3)31-26(5)32(30-18-16-23(2)25(4)20-30)34(38-21-28-13-11-10-12-14-28)27(6)33(31)35(36(39)40)41-37(7,8)9/h10-20,35,38H,21H2,1-9H3,(H,39,40)
InChIKeyMOKPINZHZDCEEV-UHFFFAOYSA-N
XLogP9.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380378) is 2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-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)c2NCc2ccccc2)cc1C.
What is the InChIKey of 2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MOKPINZHZDCEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43NO3/c1-22-15-17-29(19-24(22)3)31-26(5)32(30-18-16-23(2)25(4)20-30)34(38-21-28-13-11-10-12-14-28)27(6)33(31)35(36(39)40)41-37(7,8)9/h10-20,35,38H,21H2,1-9H3,(H,39,40).
What are the key properties of 2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 549.76 g/mol, XLogP of 9.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).