4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide

C25H22N2O7 — CID 168538631

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc2ccccc2c(NC=C2C(=O)OC(C)(C)OC2=O)c1O
InChIInChI=1S/C25H22N2O7/c1-25(2)33-23(30)17(24(31)34-25)13-26-20-15-9-5-4-8-14(15)12-16(21(20)28)22(29)27-18-10-6-7-11-19(18)32-3/h4-13,26,28H,1-3H3,(H,27,29)
InChIKeyMXVWMIZOKMWWRO-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.94
Rot. Bonds5

About 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide (PubChem CID 168538631) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
PubChem CID168538631
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc2ccccc2c(NC=C2C(=O)OC(C)(C)OC2=O)c1O
InChIInChI=1S/C25H22N2O7/c1-25(2)33-23(30)17(24(31)34-25)13-26-20-15-9-5-4-8-14(15)12-16(21(20)28)22(29)27-18-10-6-7-11-19(18)32-3/h4-13,26,28H,1-3H3,(H,27,29)
InChIKeyMXVWMIZOKMWWRO-UHFFFAOYSA-N
XLogP3.94
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-(2-methoxyphenyl)-4-methylnaphthalene-2-carboxamide
CID 59945088
4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 168517737
4-[[7-[[3-[(2-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 135731631
4-[(4-acetamidophenyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 1354025
3-formyl-2-hydroxy-N-(2-methoxyphenyl)naphthalene-1-carboxamide
CID 21475494
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
5-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537225
3-methoxy-N-[5-[(3-methoxynaphthalene-2-carbonyl)amino]naphthalen-1-yl]naphthalene-2-carboxamide
CID 5082580
methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate
CID 168540855
N-(2-methoxyphenyl)-2-oxo-1H-quinoline-4-carboxamide
CID 917217
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168537121
4-bromo-N-(2,4-dimethoxyphenyl)-3-methoxynaphthalene-2-carboxamide
CID 2235743

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide (CID 168538631) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide is COc1ccccc1NC(=O)c1cc2ccccc2c(NC=C2C(=O)OC(C)(C)OC2=O)c1O.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide?
The InChIKey is MXVWMIZOKMWWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-25(2)33-23(30)17(24(31)34-25)13-26-20-15-9-5-4-8-14(15)12-16(21(20)28)22(29)27-18-10-6-7-11-19(18)32-3/h4-13,26,28H,1-3H3,(H,27,29).
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 168538631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).