4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one

C29H37NO5 — CID 160882643

IUPAC4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OCCCCCCCCCCC(C)=O
InChIInChI=1S/C29H37NO5/c1-22(31)14-10-8-6-4-5-7-9-13-19-34-28-20-23(17-18-27(28)33-3)30(2)25-21-29(32)35-26-16-12-11-15-24(25)26/h11-12,15-18,20-21H,4-10,13-14,19H2,1-3H3
InChIKeyUQBFOTDBJOJFEW-UHFFFAOYSA-N
MW479.62 g/mol
LogP7.05
Rot. Bonds15

About 4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one

4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one (PubChem CID 160882643) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one.

Molecular Properties

Compound Name4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one
PubChem CID160882643
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OCCCCCCCCCCC(C)=O
InChIInChI=1S/C29H37NO5/c1-22(31)14-10-8-6-4-5-7-9-13-19-34-28-20-23(17-18-27(28)33-3)30(2)25-21-29(32)35-26-16-12-11-15-24(25)26/h11-12,15-18,20-21H,4-10,13-14,19H2,1-3H3
InChIKeyUQBFOTDBJOJFEW-UHFFFAOYSA-N
XLogP7.05
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one?
The IUPAC name of 4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one (CID 160882643) is 4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one.
What is the SMILES notation for 4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one?
The canonical SMILES for 4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OCCCCCCCCCCC(C)=O.
What is the InChIKey of 4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one?
The InChIKey is UQBFOTDBJOJFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO5/c1-22(31)14-10-8-6-4-5-7-9-13-19-34-28-20-23(17-18-27(28)33-3)30(2)25-21-29(32)35-26-16-12-11-15-24(25)26/h11-12,15-18,20-21H,4-10,13-14,19H2,1-3H3.
What are the key properties of 4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one?
4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one has a molecular weight of 479.62 g/mol, XLogP of 7.05, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one is sourced from PubChem (CID 160882643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).