1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid

C24H25NO4 — CID 154721514

IUPAC1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid
SMILESCc1cc(C)c(-c2c(C(=O)O)ccc3ccccc23)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H25NO4/c1-14-12-15(2)20(19(13-14)25-23(28)29-24(3,4)5)21-17-9-7-6-8-16(17)10-11-18(21)22(26)27/h6-13H,1-5H3,(H,25,28)(H,26,27)
InChIKeyIBIUEOHNLFOFCH-UHFFFAOYSA-N
MW391.47 g/mol
LogP6.17
Rot. Bonds3

About 1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid

1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid (PubChem CID 154721514) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid
PubChem CID154721514
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid
SMILESCc1cc(C)c(-c2c(C(=O)O)ccc3ccccc23)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H25NO4/c1-14-12-15(2)20(19(13-14)25-23(28)29-24(3,4)5)21-17-9-7-6-8-16(17)10-11-18(21)22(26)27/h6-13H,1-5H3,(H,25,28)(H,26,27)
InChIKeyIBIUEOHNLFOFCH-UHFFFAOYSA-N
XLogP6.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid (CID 154721514) is 1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid is Cc1cc(C)c(-c2c(C(=O)O)ccc3ccccc23)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of 1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid?
The InChIKey is IBIUEOHNLFOFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-14-12-15(2)20(19(13-14)25-23(28)29-24(3,4)5)21-17-9-7-6-8-16(17)10-11-18(21)22(26)27/h6-13H,1-5H3,(H,25,28)(H,26,27).
What are the key properties of 1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid?
1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 154721514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).