3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide

C29H39NO6 — CID 57115311

IUPAC3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCCCc1cccc2c1OC(C(=O)NC)C(OCCCOc1ccc(C(C)=O)c(OC)c1CCC)C2
InChIInChI=1S/C29H39NO6/c1-6-10-20-12-8-13-21-18-25(28(29(32)30-4)36-26(20)21)35-17-9-16-34-24-15-14-22(19(3)31)27(33-5)23(24)11-7-2/h8,12-15,25,28H,6-7,9-11,16-18H2,1-5H3,(H,30,32)
InChIKeyJGOVIEBITPNRRX-UHFFFAOYSA-N
MW497.63 g/mol
LogP4.71
Rot. Bonds13

About 3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide

3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 57115311) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is 3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID57115311
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Name3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCCCc1cccc2c1OC(C(=O)NC)C(OCCCOc1ccc(C(C)=O)c(OC)c1CCC)C2
InChIInChI=1S/C29H39NO6/c1-6-10-20-12-8-13-21-18-25(28(29(32)30-4)36-26(20)21)35-17-9-16-34-24-15-14-22(19(3)31)27(33-5)23(24)11-7-2/h8,12-15,25,28H,6-7,9-11,16-18H2,1-5H3,(H,30,32)
InChIKeyJGOVIEBITPNRRX-UHFFFAOYSA-N
XLogP4.71
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.71
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 3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of 3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide (CID 57115311) is 3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for 3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for 3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide is CCCc1cccc2c1OC(C(=O)NC)C(OCCCOc1ccc(C(C)=O)c(OC)c1CCC)C2.
What is the InChIKey of 3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is JGOVIEBITPNRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO6/c1-6-10-20-12-8-13-21-18-25(28(29(32)30-4)36-26(20)21)35-17-9-16-34-24-15-14-22(19(3)31)27(33-5)23(24)11-7-2/h8,12-15,25,28H,6-7,9-11,16-18H2,1-5H3,(H,30,32).
What are the key properties of 3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide?
3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 497.63 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-N-methyl-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 57115311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).