ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C26H23N3O4 — CID 148902932

IUPACethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(CC(=O)/C=C\c4ccccc4OC)c3)c12
InChIInChI=1S/C26H23N3O4/c1-3-33-26(31)21-15-27-25-23(21)24(28-16-29-25)19-9-6-7-17(13-19)14-20(30)12-11-18-8-4-5-10-22(18)32-2/h4-13,15-16H,3,14H2,1-2H3,(H,27,28,29)/b12-11-
InChIKeyPHDLUXZVUSARGM-QXMHVHEDSA-N
MW441.49 g/mol
LogP4.64
Rot. Bonds8

About ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 148902932) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID148902932
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Nameethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(CC(=O)/C=C\c4ccccc4OC)c3)c12
InChIInChI=1S/C26H23N3O4/c1-3-33-26(31)21-15-27-25-23(21)24(28-16-29-25)19-9-6-7-17(13-19)14-20(30)12-11-18-8-4-5-10-22(18)32-2/h4-13,15-16H,3,14H2,1-2H3,(H,27,28,29)/b12-11-
InChIKeyPHDLUXZVUSARGM-QXMHVHEDSA-N
XLogP4.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[(E)-4-(3-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 149454313
ethyl 4-[3-[(E)-5-(dimethylamino)-3-methyl-2-oxopent-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 157057977
ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123687727
ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123600937
ethyl 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599157
ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599682
ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123572071
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598975
ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 134547771
ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 43877540

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 148902932) is ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3cccc(CC(=O)/C=C\c4ccccc4OC)c3)c12.
What is the InChIKey of ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is PHDLUXZVUSARGM-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-3-33-26(31)21-15-27-25-23(21)24(28-16-29-25)19-9-6-7-17(13-19)14-20(30)12-11-18-8-4-5-10-22(18)32-2/h4-13,15-16H,3,14H2,1-2H3,(H,27,28,29)/b12-11-.
What are the key properties of ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 148902932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).