4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide

C27H29NO6 — CID 57406233

IUPAC4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
SMILESCOc1c(-c2ccc(C(N)=O)cc2)oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c1=O
InChIInChI=1S/C27H29NO6/c1-14(2)6-12-18-21(29)19(13-7-15(3)4)25-20(22(18)30)23(31)26(33-5)24(34-25)16-8-10-17(11-9-16)27(28)32/h6-11,29-30H,12-13H2,1-5H3,(H2,28,32)
InChIKeyKLFAPQJJBBAKIA-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.00
Rot. Bonds7

About 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide

4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide (PubChem CID 57406233) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide.

Molecular Properties

Compound Name4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
PubChem CID57406233
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
SMILESCOc1c(-c2ccc(C(N)=O)cc2)oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c1=O
InChIInChI=1S/C27H29NO6/c1-14(2)6-12-18-21(29)19(13-7-15(3)4)25-20(22(18)30)23(31)26(33-5)24(34-25)16-8-10-17(11-9-16)27(28)32/h6-11,29-30H,12-13H2,1-5H3,(H2,28,32)
InChIKeyKLFAPQJJBBAKIA-UHFFFAOYSA-N
XLogP5.00
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide?
The IUPAC name of 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide (CID 57406233) is 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide.
What is the SMILES notation for 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide?
The canonical SMILES for 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide is COc1c(-c2ccc(C(N)=O)cc2)oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c1=O.
What is the InChIKey of 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide?
The InChIKey is KLFAPQJJBBAKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-14(2)6-12-18-21(29)19(13-7-15(3)4)25-20(22(18)30)23(31)26(33-5)24(34-25)16-8-10-17(11-9-16)27(28)32/h6-11,29-30H,12-13H2,1-5H3,(H2,28,32).
What are the key properties of 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide?
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide has a molecular weight of 463.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide is sourced from PubChem (CID 57406233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).