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

C37H42N2O4 — CID 90382634

IUPAC2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)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)c2NC(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C37H42N2O4/c1-21-15-17-27(19-23(21)3)30-25(5)31(28-18-16-22(2)24(4)20-28)33(39-36(42)38-29-13-11-10-12-14-29)26(6)32(30)34(35(40)41)43-37(7,8)9/h10-20,34H,1-9H3,(H,40,41)(H2,38,39,42)
InChIKeySLSQMFHHWFPVDJ-UHFFFAOYSA-N
MW578.75 g/mol
LogP9.46
Rot. Bonds7

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

2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90382634) has the molecular formula C37H42N2O4 and a molecular weight of 578.75 g/mol. Its IUPAC name is 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90382634
Molecular FormulaC37H42N2O4
Molecular Weight578.75 g/mol
Exact Mass578.31
IUPAC Name2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)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)c2NC(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C37H42N2O4/c1-21-15-17-27(19-23(21)3)30-25(5)31(28-18-16-22(2)24(4)20-28)33(39-36(42)38-29-13-11-10-12-14-29)26(6)32(30)34(35(40)41)43-37(7,8)9/h10-20,34H,1-9H3,(H,40,41)(H2,38,39,42)
InChIKeySLSQMFHHWFPVDJ-UHFFFAOYSA-N
XLogP9.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90382634) is 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)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)c2NC(=O)Nc2ccccc2)cc1C.
What is the InChIKey of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SLSQMFHHWFPVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O4/c1-21-15-17-27(19-23(21)3)30-25(5)31(28-18-16-22(2)24(4)20-28)33(39-36(42)38-29-13-11-10-12-14-29)26(6)32(30)34(35(40)41)43-37(7,8)9/h10-20,34H,1-9H3,(H,40,41)(H2,38,39,42).
What are the key properties of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 578.75 g/mol, XLogP of 9.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90382634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).