methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate

C25H30N2O5 — CID 168564747

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate
SMILESCCCCCOc1ccc(-c2ccccc2)cc1NC1=C(C(=O)OC)CN(CCO)C1=O
InChIInChI=1S/C25H30N2O5/c1-3-4-8-15-32-22-12-11-19(18-9-6-5-7-10-18)16-21(22)26-23-20(25(30)31-2)17-27(13-14-28)24(23)29/h5-7,9-12,16,26,28H,3-4,8,13-15,17H2,1-2H3
InChIKeyMKHMXVBTRSRYHS-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.60
Rot. Bonds11

About methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate (PubChem CID 168564747) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate
PubChem CID168564747
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate
SMILESCCCCCOc1ccc(-c2ccccc2)cc1NC1=C(C(=O)OC)CN(CCO)C1=O
InChIInChI=1S/C25H30N2O5/c1-3-4-8-15-32-22-12-11-19(18-9-6-5-7-10-18)16-21(22)26-23-20(25(30)31-2)17-27(13-14-28)24(23)29/h5-7,9-12,16,26,28H,3-4,8,13-15,17H2,1-2H3
InChIKeyMKHMXVBTRSRYHS-UHFFFAOYSA-N
XLogP3.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563491
methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561654
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562473
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562929
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid
CID 168563290
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 4-(4-butylsulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562782

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate (CID 168564747) is methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate is CCCCCOc1ccc(-c2ccccc2)cc1NC1=C(C(=O)OC)CN(CCO)C1=O.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate?
The InChIKey is MKHMXVBTRSRYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-4-8-15-32-22-12-11-19(18-9-6-5-7-10-18)16-21(22)26-23-20(25(30)31-2)17-27(13-14-28)24(23)29/h5-7,9-12,16,26,28H,3-4,8,13-15,17H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).