1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide

C27H25NO6 — CID 57381104

IUPAC1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide
SMILESCOc1cc(C(=O)NCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)c(O)c2ccccc12
InChIInChI=1S/C27H25NO6/c1-27(2,13-20-23(30)17-10-6-7-11-18(17)24(31)25(20)32)14-28-26(33)19-12-21(34-3)15-8-4-5-9-16(15)22(19)29/h4-12,29-30H,13-14H2,1-3H3,(H,28,33)
InChIKeyDDUUMZFTSAAXQE-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.43
Rot. Bonds6

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

1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide (PubChem CID 57381104) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide
PubChem CID57381104
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide
SMILESCOc1cc(C(=O)NCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)c(O)c2ccccc12
InChIInChI=1S/C27H25NO6/c1-27(2,13-20-23(30)17-10-6-7-11-18(17)24(31)25(20)32)14-28-26(33)19-12-21(34-3)15-8-4-5-9-16(15)22(19)29/h4-12,29-30H,13-14H2,1-3H3,(H,28,33)
InChIKeyDDUUMZFTSAAXQE-UHFFFAOYSA-N
XLogP4.43
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide?
The IUPAC name of 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide (CID 57381104) is 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide is COc1cc(C(=O)NCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)c(O)c2ccccc12.
What is the InChIKey of 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide?
The InChIKey is DDUUMZFTSAAXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-27(2,13-20-23(30)17-10-6-7-11-18(17)24(31)25(20)32)14-28-26(33)19-12-21(34-3)15-8-4-5-9-16(15)22(19)29/h4-12,29-30H,13-14H2,1-3H3,(H,28,33).
What are the key properties of 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide?
1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 57381104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).