ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate

C22H18N2O4 — CID 176516568

IUPACethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1-n1nc(C)c2c(=O)oc3ccccc3c21
InChIInChI=1S/C22H18N2O4/c1-3-27-19(25)13-12-15-8-4-6-10-17(15)24-21-16-9-5-7-11-18(16)28-22(26)20(21)14(2)23-24/h4-13H,3H2,1-2H3/b13-12+
InChIKeyNVLLOBJQWCUETJ-OUKQBFOZSA-N
MW374.40 g/mol
LogP4.02
Rot. Bonds4

About ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate

ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate (PubChem CID 176516568) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate
PubChem CID176516568
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Nameethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1-n1nc(C)c2c(=O)oc3ccccc3c21
InChIInChI=1S/C22H18N2O4/c1-3-27-19(25)13-12-15-8-4-6-10-17(15)24-21-16-9-5-7-11-18(16)28-22(26)20(21)14(2)23-24/h4-13H,3H2,1-2H3/b13-12+
InChIKeyNVLLOBJQWCUETJ-OUKQBFOZSA-N
XLogP4.02
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
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

ethyl 3-dibenzofuran-4-ylprop-2-enoate
CID 169481101
ethyl 3-(1-benzofuran-3-yl)prop-2-enoate
CID 169480442
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 46702722
ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate
CID 66560052
1-(4-methylphenyl)-3-propylchromeno[3,4-d]pyrazol-4-one
CID 139225175
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate
CID 122533954
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate (CID 176516568) is ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1-n1nc(C)c2c(=O)oc3ccccc3c21.
What is the InChIKey of ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate?
The InChIKey is NVLLOBJQWCUETJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-3-27-19(25)13-12-15-8-4-6-10-17(15)24-21-16-9-5-7-11-18(16)28-22(26)20(21)14(2)23-24/h4-13H,3H2,1-2H3/b13-12+.
What are the key properties of ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate?
ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate has a molecular weight of 374.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 176516568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).