(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C24H21N3O8 — CID 155530467

IUPAC(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C24H21N3O8/c1-12(20-21(29)16-6-5-15(28)10-17(16)35-24(20)31)26-27-23(30)14(11-25)7-13-8-18(32-2)22(34-4)19(9-13)33-3/h5-10,28-29H,1-4H3,(H,27,30)/b14-7+,26-12+
InChIKeyWWRYHAKMRDRLGE-IPQQDZDRSA-N
MW479.45 g/mol
LogP2.68
Rot. Bonds7

About (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 155530467) has the molecular formula C24H21N3O8 and a molecular weight of 479.45 g/mol. Its IUPAC name is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID155530467
Molecular FormulaC24H21N3O8
Molecular Weight479.45 g/mol
Exact Mass479.13
IUPAC Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C24H21N3O8/c1-12(20-21(29)16-6-5-15(28)10-17(16)35-24(20)31)26-27-23(30)14(11-25)7-13-8-18(32-2)22(34-4)19(9-13)33-3/h5-10,28-29H,1-4H3,(H,27,30)/b14-7+,26-12+
InChIKeyWWRYHAKMRDRLGE-IPQQDZDRSA-N
XLogP2.68
TPSA163.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 155530467) is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)cc(OC)c1OC.
What is the InChIKey of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is WWRYHAKMRDRLGE-IPQQDZDRSA-N. The full InChI is InChI=1S/C24H21N3O8/c1-12(20-21(29)16-6-5-15(28)10-17(16)35-24(20)31)26-27-23(30)14(11-25)7-13-8-18(32-2)22(34-4)19(9-13)33-3/h5-10,28-29H,1-4H3,(H,27,30)/b14-7+,26-12+.
What are the key properties of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 479.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 155530467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).