[3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone

C26H22N2O4 — CID 18174476

IUPAC[3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(N)c(N)c3ccccc3c2C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H22N2O4/c1-31-17-11-7-15(8-12-17)25(29)21-19-5-3-4-6-20(19)23(27)24(28)22(21)26(30)16-9-13-18(32-2)14-10-16/h3-14H,27-28H2,1-2H3
InChIKeyKIOARRVXDVEZKH-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.48
Rot. Bonds6

About [3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone

[3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 18174476) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is [3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone
PubChem CID18174476
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name[3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(N)c(N)c3ccccc3c2C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H22N2O4/c1-31-17-11-7-15(8-12-17)25(29)21-19-5-3-4-6-20(19)23(27)24(28)22(21)26(30)16-9-13-18(32-2)14-10-16/h3-14H,27-28H2,1-2H3
InChIKeyKIOARRVXDVEZKH-UHFFFAOYSA-N
XLogP4.48
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone (CID 18174476) is [3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2c(N)c(N)c3ccccc3c2C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is KIOARRVXDVEZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-31-17-11-7-15(8-12-17)25(29)21-19-5-3-4-6-20(19)23(27)24(28)22(21)26(30)16-9-13-18(32-2)14-10-16/h3-14H,27-28H2,1-2H3.
What are the key properties of [3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone?
[3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 426.47 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diamino-2-(4-methoxybenzoyl)naphthalen-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 18174476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).