N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide

C26H27NO6 — CID 24678704

IUPACN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
SMILESC=CCOc1ccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3oc2=O)cc1OC
InChIInChI=1S/C26H27NO6/c1-3-12-32-23-11-10-18(14-24(23)30-2)16-27(17-20-8-6-13-31-20)25(28)21-15-19-7-4-5-9-22(19)33-26(21)29/h3-5,7,9-11,14-15,20H,1,6,8,12-13,16-17H2,2H3
InChIKeyBTRBEKTZHZXLNU-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.19
Rot. Bonds9

About N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide

N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide (PubChem CID 24678704) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
PubChem CID24678704
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
SMILESC=CCOc1ccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3oc2=O)cc1OC
InChIInChI=1S/C26H27NO6/c1-3-12-32-23-11-10-18(14-24(23)30-2)16-27(17-20-8-6-13-31-20)25(28)21-15-19-7-4-5-9-22(19)33-26(21)29/h3-5,7,9-11,14-15,20H,1,6,8,12-13,16-17H2,2H3
InChIKeyBTRBEKTZHZXLNU-UHFFFAOYSA-N
XLogP4.19
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-[(3-methoxyphenyl)methyl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1157396
5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40986327
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide
CID 24678770
N-[(4-ethylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 6557652
N-[(2,3-dimethoxyphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1433078
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40986603
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2H-chromene-3-carboxamide
CID 24678766
2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26084829
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 24678725
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
N-ethyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 94489620

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
The IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide (CID 24678704) is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide.
What is the SMILES notation for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
The canonical SMILES for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide is C=CCOc1ccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3oc2=O)cc1OC.
What is the InChIKey of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
The InChIKey is BTRBEKTZHZXLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-3-12-32-23-11-10-18(14-24(23)30-2)16-27(17-20-8-6-13-31-20)25(28)21-15-19-7-4-5-9-22(19)33-26(21)29/h3-5,7,9-11,14-15,20H,1,6,8,12-13,16-17H2,2H3.
What are the key properties of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide is sourced from PubChem (CID 24678704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).