N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide

C34H44N2O5 — CID 91696114

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NC(=O)C(C)=O)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C34H44N2O5/c1-8-33(4,5)23-16-17-29(27(20-23)34(6,7)9-2)41-19-13-12-18-35-32(40)26-21-28(36-31(39)22(3)37)24-14-10-11-15-25(24)30(26)38/h10-11,14-17,20-21,38H,8-9,12-13,18-19H2,1-7H3,(H,35,40)(H,36,39)
InChIKeyMDEUAHGOXHJJPQ-UHFFFAOYSA-N
MW560.74 g/mol
LogP7.04
Rot. Bonds13

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide (PubChem CID 91696114) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide
PubChem CID91696114
Molecular FormulaC34H44N2O5
Molecular Weight560.74 g/mol
Exact Mass560.33
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NC(=O)C(C)=O)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C34H44N2O5/c1-8-33(4,5)23-16-17-29(27(20-23)34(6,7)9-2)41-19-13-12-18-35-32(40)26-21-28(36-31(39)22(3)37)24-14-10-11-15-25(24)30(26)38/h10-11,14-17,20-21,38H,8-9,12-13,18-19H2,1-7H3,(H,35,40)(H,36,39)
InChIKeyMDEUAHGOXHJJPQ-UHFFFAOYSA-N
XLogP7.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide (CID 91696114) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NC(=O)C(C)=O)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide?
The InChIKey is MDEUAHGOXHJJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-8-33(4,5)23-16-17-29(27(20-23)34(6,7)9-2)41-19-13-12-18-35-32(40)26-21-28(36-31(39)22(3)37)24-14-10-11-15-25(24)30(26)38/h10-11,14-17,20-21,38H,8-9,12-13,18-19H2,1-7H3,(H,35,40)(H,36,39).
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide has a molecular weight of 560.74 g/mol, XLogP of 7.04, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(2-oxopropanoylamino)naphthalene-2-carboxamide is sourced from PubChem (CID 91696114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).