ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate

C27H33NO4 — CID 3555463

IUPACethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C(C)CC)c(OC)c(C(C)CC)c2)c(C=O)n2ccccc12
InChIInChI=1S/C27H33NO4/c1-7-17(4)20-14-19(15-21(18(5)8-2)26(20)31-6)24-23(16-29)28-13-11-10-12-22(28)25(24)27(30)32-9-3/h10-18H,7-9H2,1-6H3
InChIKeyMVKJVFLJFLCPPH-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.63
Rot. Bonds9

About ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate

ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate (PubChem CID 3555463) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate
PubChem CID3555463
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Nameethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C(C)CC)c(OC)c(C(C)CC)c2)c(C=O)n2ccccc12
InChIInChI=1S/C27H33NO4/c1-7-17(4)20-14-19(15-21(18(5)8-2)26(20)31-6)24-23(16-29)28-13-11-10-12-22(28)25(24)27(30)32-9-3/h10-18H,7-9H2,1-6H3
InChIKeyMVKJVFLJFLCPPH-UHFFFAOYSA-N
XLogP6.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 2-(4-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3706589
ethyl 2-(3-tert-butyl-4-methoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3693687
ethyl 3-formyl-2-pyridin-4-ylindolizine-1-carboxylate
CID 4564483
ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3817176
ethyl 2-(3-ethyl-4-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 5204233
ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3338828
ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3830704
ethyl 2-(2-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3700050
ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3839129
ethyl 2-(2-bromo-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3788473
ethyl 2-(2,4-dichlorophenyl)-3-formylindolizine-1-carboxylate
CID 3816336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate?
The IUPAC name of ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate (CID 3555463) is ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate?
The canonical SMILES for ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate is CCOC(=O)c1c(-c2cc(C(C)CC)c(OC)c(C(C)CC)c2)c(C=O)n2ccccc12.
What is the InChIKey of ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate?
The InChIKey is MVKJVFLJFLCPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-7-17(4)20-14-19(15-21(18(5)8-2)26(20)31-6)24-23(16-29)28-13-11-10-12-22(28)25(24)27(30)32-9-3/h10-18H,7-9H2,1-6H3.
What are the key properties of ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate?
ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate has a molecular weight of 435.56 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate is sourced from PubChem (CID 3555463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).