N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide

C27H35NO6 — CID 10004878

IUPACN-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide
SMILESCOc1ccc2c(c1NC(=O)c1ccc(OCCCCCCOCC(C)C)cc1)OCCC2=O
InChIInChI=1S/C27H35NO6/c1-19(2)18-32-15-6-4-5-7-16-33-21-10-8-20(9-11-21)27(30)28-25-24(31-3)13-12-22-23(29)14-17-34-26(22)25/h8-13,19H,4-7,14-18H2,1-3H3,(H,28,30)
InChIKeyATLZZULUZLDDCI-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.52
Rot. Bonds13

About N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide

N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide (PubChem CID 10004878) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide.

Molecular Properties

Compound NameN-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide
PubChem CID10004878
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC NameN-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide
SMILESCOc1ccc2c(c1NC(=O)c1ccc(OCCCCCCOCC(C)C)cc1)OCCC2=O
InChIInChI=1S/C27H35NO6/c1-19(2)18-32-15-6-4-5-7-16-33-21-10-8-20(9-11-21)27(30)28-25-24(31-3)13-12-22-23(29)14-17-34-26(22)25/h8-13,19H,4-7,14-18H2,1-3H3,(H,28,30)
InChIKeyATLZZULUZLDDCI-UHFFFAOYSA-N
XLogP5.52
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide?
The IUPAC name of N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide (CID 10004878) is N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide.
What is the SMILES notation for N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide?
The canonical SMILES for N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide is COc1ccc2c(c1NC(=O)c1ccc(OCCCCCCOCC(C)C)cc1)OCCC2=O.
What is the InChIKey of N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide?
The InChIKey is ATLZZULUZLDDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6/c1-19(2)18-32-15-6-4-5-7-16-33-21-10-8-20(9-11-21)27(30)28-25-24(31-3)13-12-22-23(29)14-17-34-26(22)25/h8-13,19H,4-7,14-18H2,1-3H3,(H,28,30).
What are the key properties of N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide?
N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide has a molecular weight of 469.58 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide is sourced from PubChem (CID 10004878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).