methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate

C26H21NO5 — CID 137094293

IUPACmethyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C=C2C(=O)C=Cc3ccccc32)c(O)n(-c2cccc(C(C)=O)c2)c1C
InChIInChI=1S/C26H21NO5/c1-15-24(26(31)32-3)22(14-21-20-10-5-4-7-17(20)11-12-23(21)29)25(30)27(15)19-9-6-8-18(13-19)16(2)28/h4-14,30H,1-3H3
InChIKeyNVRXCORSKKGUPO-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.62
Rot. Bonds4

About methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate

methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate (PubChem CID 137094293) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
PubChem CID137094293
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Namemethyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C=C2C(=O)C=Cc3ccccc32)c(O)n(-c2cccc(C(C)=O)c2)c1C
InChIInChI=1S/C26H21NO5/c1-15-24(26(31)32-3)22(14-21-20-10-5-4-7-17(20)11-12-23(21)29)25(30)27(15)19-9-6-8-18(13-19)16(2)28/h4-14,30H,1-3H3
InChIKeyNVRXCORSKKGUPO-UHFFFAOYSA-N
XLogP4.62
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.62
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

methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
CID 137021959
methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
CID 135679114
ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate
CID 5222922
6-(3-acetylphenyl)benzo[d][2]benzazepine-5,7-dione
CID 766014
methyl 2-(4-acetylphenyl)-6-hydroxybenzoate
CID 102434886
methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3283822
methyl 3-acetylbenzoate
CID 15094405
(1E)-1-(3,3-diphenylprop-2-enylidene)naphthalen-2-one
CID 59427156
1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one
CID 1251052
methyl 4-[[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4514932
methyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126007209
5-[(3-acetylphenyl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 877693

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate (CID 137094293) is methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate is COC(=O)c1c(C=C2C(=O)C=Cc3ccccc32)c(O)n(-c2cccc(C(C)=O)c2)c1C.
What is the InChIKey of methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
The InChIKey is NVRXCORSKKGUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-15-24(26(31)32-3)22(14-21-20-10-5-4-7-17(20)11-12-23(21)29)25(30)27(15)19-9-6-8-18(13-19)16(2)28/h4-14,30H,1-3H3.
What are the key properties of methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 137094293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).