2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione

C29H21N5O4 — CID 118713720

IUPAC2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione
SMILES[H]/N=c1\oc2ccccc2cc1-n1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2cccc(OC)c2)nn1
InChIInChI=1S/C29H21N5O4/c1-37-21-9-6-8-20(14-21)33(24-15-26(35)22-10-3-4-11-23(22)28(24)36)16-19-17-34(32-31-19)25-13-18-7-2-5-12-27(18)38-29(25)30/h2-15,17,30H,16H2,1H3/b30-29-
InChIKeyIDVKQTAGSZJOQI-FLWNBWAVSA-N
MW503.52 g/mol
LogP4.47
Rot. Bonds6

About 2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione

2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione (PubChem CID 118713720) has the molecular formula C29H21N5O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione
PubChem CID118713720
Molecular FormulaC29H21N5O4
Molecular Weight503.52 g/mol
Exact Mass503.16
IUPAC Name2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione
SMILES[H]/N=c1\oc2ccccc2cc1-n1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2cccc(OC)c2)nn1
InChIInChI=1S/C29H21N5O4/c1-37-21-9-6-8-20(14-21)33(24-15-26(35)22-10-3-4-11-23(22)28(24)36)16-19-17-34(32-31-19)25-13-18-7-2-5-12-27(18)38-29(25)30/h2-15,17,30H,16H2,1H3/b30-29-
InChIKeyIDVKQTAGSZJOQI-FLWNBWAVSA-N
XLogP4.47
TPSA114.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione?
The IUPAC name of 2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione (CID 118713720) is 2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione is [H]/N=c1\oc2ccccc2cc1-n1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2cccc(OC)c2)nn1.
What is the InChIKey of 2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione?
The InChIKey is IDVKQTAGSZJOQI-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H21N5O4/c1-37-21-9-6-8-20(14-21)33(24-15-26(35)22-10-3-4-11-23(22)28(24)36)16-19-17-34(32-31-19)25-13-18-7-2-5-12-27(18)38-29(25)30/h2-15,17,30H,16H2,1H3/b30-29-.
What are the key properties of 2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione?
2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione has a molecular weight of 503.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[1-(2-iminochromen-3-yl)triazol-4-yl]methyl]-3-methoxyanilino]naphthalene-1,4-dione is sourced from PubChem (CID 118713720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).