5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide

C21H17NO6 — CID 87235008

IUPAC5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(/C=C/C(=O)NC(=O)c2cc3c(OC)cccc3oc2=O)cc1
InChIInChI=1S/C21H17NO6/c1-26-14-9-6-13(7-10-14)8-11-19(23)22-20(24)16-12-15-17(27-2)4-3-5-18(15)28-21(16)25/h3-12H,1-2H3,(H,22,23,24)/b11-8+
InChIKeyUPFQLPOGYXZIOO-DHZHZOJOSA-N
MW379.37 g/mol
LogP2.78
Rot. Bonds5

About 5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide

5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide (PubChem CID 87235008) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide
PubChem CID87235008
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(/C=C/C(=O)NC(=O)c2cc3c(OC)cccc3oc2=O)cc1
InChIInChI=1S/C21H17NO6/c1-26-14-9-6-13(7-10-14)8-11-19(23)22-20(24)16-12-15-17(27-2)4-3-5-18(15)28-21(16)25/h3-12H,1-2H3,(H,22,23,24)/b11-8+
InChIKeyUPFQLPOGYXZIOO-DHZHZOJOSA-N
XLogP2.78
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 91398577
1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione
CID 87234772
2-hydroxy-N-[3-(4-methoxyphenyl)prop-2-enoyl]benzamide
CID 740401
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 87235002
(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67008250
(E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
CID 2198684
(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12002128
5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 73004920
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide (CID 87235008) is 5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide is COc1ccc(/C=C/C(=O)NC(=O)c2cc3c(OC)cccc3oc2=O)cc1.
What is the InChIKey of 5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide?
The InChIKey is UPFQLPOGYXZIOO-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H17NO6/c1-26-14-9-6-13(7-10-14)8-11-19(23)22-20(24)16-12-15-17(27-2)4-3-5-18(15)28-21(16)25/h3-12H,1-2H3,(H,22,23,24)/b11-8+.
What are the key properties of 5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide?
5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide has a molecular weight of 379.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 87235008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).