4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide

C28H34N2O5 — CID 71540164

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC(C)C)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C28H34N2O5/c1-17(2)7-8-20-15-22(9-11-24(20)31)27(32)30-23-16-21-10-12-25(19(5)26(21)35-28(23)33)34-14-6-13-29-18(3)4/h7,9-12,15-16,18,29,31H,6,8,13-14H2,1-5H3,(H,30,32)
InChIKeyFREDXDDVABJISB-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.33
Rot. Bonds10

About 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide

4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide (PubChem CID 71540164) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide
PubChem CID71540164
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC(C)C)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C28H34N2O5/c1-17(2)7-8-20-15-22(9-11-24(20)31)27(32)30-23-16-21-10-12-25(19(5)26(21)35-28(23)33)34-14-6-13-29-18(3)4/h7,9-12,15-16,18,29,31H,6,8,13-14H2,1-5H3,(H,30,32)
InChIKeyFREDXDDVABJISB-UHFFFAOYSA-N
XLogP5.33
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide (CID 71540164) is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide.
What is the SMILES notation for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC(C)C)c(C)c3oc2=O)ccc1O.
What is the InChIKey of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide?
The InChIKey is FREDXDDVABJISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-17(2)7-8-20-15-22(9-11-24(20)31)27(32)30-23-16-21-10-12-25(19(5)26(21)35-28(23)33)34-14-6-13-29-18(3)4/h7,9-12,15-16,18,29,31H,6,8,13-14H2,1-5H3,(H,30,32).
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide?
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide has a molecular weight of 478.59 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide is sourced from PubChem (CID 71540164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).