N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide

C27H25NO4 — CID 57380657

IUPACN-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
SMILESCOC1=C(CC(C)(C)CNC(=O)c2ccc3ccccc3c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H25NO4/c1-27(2,16-28-26(31)19-13-12-17-8-4-5-9-18(17)14-19)15-22-23(29)20-10-6-7-11-21(20)24(30)25(22)32-3/h4-14H,15-16H2,1-3H3,(H,28,31)
InChIKeyXLTCBIZMJMDOHB-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.97
Rot. Bonds6

About N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide

N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide (PubChem CID 57380657) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
PubChem CID57380657
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC NameN-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
SMILESCOC1=C(CC(C)(C)CNC(=O)c2ccc3ccccc3c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H25NO4/c1-27(2,16-28-26(31)19-13-12-17-8-4-5-9-18(17)14-19)15-22-23(29)20-10-6-7-11-21(20)24(30)25(22)32-3/h4-14H,15-16H2,1-3H3,(H,28,31)
InChIKeyXLTCBIZMJMDOHB-UHFFFAOYSA-N
XLogP4.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide (CID 57380657) is N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide is COC1=C(CC(C)(C)CNC(=O)c2ccc3ccccc3c2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
The InChIKey is XLTCBIZMJMDOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-27(2,16-28-26(31)19-13-12-17-8-4-5-9-18(17)14-19)15-22-23(29)20-10-6-7-11-21(20)24(30)25(22)32-3/h4-14H,15-16H2,1-3H3,(H,28,31).
What are the key properties of N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide is sourced from PubChem (CID 57380657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).