4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one

C18H17NO5 — CID 135259599

IUPAC4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one
SMILESCOc1ccc2c(N(C)c3ccc(OC)c(O)c3)cc(=O)oc2c1
InChIInChI=1S/C18H17NO5/c1-19(11-4-7-16(23-3)15(20)8-11)14-10-18(21)24-17-9-12(22-2)5-6-13(14)17/h4-10,20H,1-3H3
InChIKeyUWSYRECEGSIMBW-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.28
Rot. Bonds4

About 4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one

4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one (PubChem CID 135259599) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one
PubChem CID135259599
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one
SMILESCOc1ccc2c(N(C)c3ccc(OC)c(O)c3)cc(=O)oc2c1
InChIInChI=1S/C18H17NO5/c1-19(11-4-7-16(23-3)15(20)8-11)14-10-18(21)24-17-9-12(22-2)5-6-13(14)17/h4-10,20H,1-3H3
InChIKeyUWSYRECEGSIMBW-UHFFFAOYSA-N
XLogP3.28
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one?
The IUPAC name of 4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one (CID 135259599) is 4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one.
What is the SMILES notation for 4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one?
The canonical SMILES for 4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one is COc1ccc2c(N(C)c3ccc(OC)c(O)c3)cc(=O)oc2c1.
What is the InChIKey of 4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one?
The InChIKey is UWSYRECEGSIMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-19(11-4-7-16(23-3)15(20)8-11)14-10-18(21)24-17-9-12(22-2)5-6-13(14)17/h4-10,20H,1-3H3.
What are the key properties of 4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one?
4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one has a molecular weight of 327.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one is sourced from PubChem (CID 135259599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).