N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide

C22H20N2O6 — CID 1122732

IUPACN'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide
SMILESC=CCc1cccc2cc(C(=O)NNC(=O)c3ccc(OC)c(OC)c3)c(=O)oc12
InChIInChI=1S/C22H20N2O6/c1-4-6-13-7-5-8-14-11-16(22(27)30-19(13)14)21(26)24-23-20(25)15-9-10-17(28-2)18(12-15)29-3/h4-5,7-12H,1,6H2,2-3H3,(H,23,25)(H,24,26)
InChIKeyALFKJCUJBZFDKE-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.61
Rot. Bonds6

About N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide

N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide (PubChem CID 1122732) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide
PubChem CID1122732
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC NameN'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide
SMILESC=CCc1cccc2cc(C(=O)NNC(=O)c3ccc(OC)c(OC)c3)c(=O)oc12
InChIInChI=1S/C22H20N2O6/c1-4-6-13-7-5-8-14-11-16(22(27)30-19(13)14)21(26)24-23-20(25)15-9-10-17(28-2)18(12-15)29-3/h4-5,7-12H,1,6H2,2-3H3,(H,23,25)(H,24,26)
InChIKeyALFKJCUJBZFDKE-UHFFFAOYSA-N
XLogP2.61
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-oxo-8-prop-2-enylchromene-3-carbonyl)pyridine-4-carbohydrazide
CID 785049
3-(2-oxo-8-prop-2-enylchromene-3-carbonyl)-8-prop-2-enylchromen-2-one
CID 56694172
N-(3-hydroxyphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 804653
N-cyclohexyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 785044
2-oxo-8-prop-2-enyl-N-(1,2,4-triazol-4-yl)chromene-3-carboxamide
CID 21176516
N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 810659
N-(2-bromophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 611701
N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 1108271
methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate
CID 24762691
N-(2-oxo-8-prop-2-enylchromen-3-yl)acetamide
CID 763579
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one
CID 21239634

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide?
The IUPAC name of N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide (CID 1122732) is N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide.
What is the SMILES notation for N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide?
The canonical SMILES for N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide is C=CCc1cccc2cc(C(=O)NNC(=O)c3ccc(OC)c(OC)c3)c(=O)oc12.
What is the InChIKey of N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide?
The InChIKey is ALFKJCUJBZFDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-4-6-13-7-5-8-14-11-16(22(27)30-19(13)14)21(26)24-23-20(25)15-9-10-17(28-2)18(12-15)29-3/h4-5,7-12H,1,6H2,2-3H3,(H,23,25)(H,24,26).
What are the key properties of N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide?
N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide has a molecular weight of 408.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide is sourced from PubChem (CID 1122732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).