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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Related Compounds

3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
CID 57155276
3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methoxycarbonyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
CID 57140520
3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 19835277
3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 22943552
methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
CID 10030026
methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
CID 67948023
6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid
CID 173323377
1-(4-hydroxy-2-methoxy-3-propylphenyl)ethanone
CID 18388441
methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate
CID 21274039
3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 15341850
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid
CID 54012758

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).