[4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate

C27H29NO6 — CID 165157177

IUPAC[4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
SMILESCC(C)Oc1ccc(CC(Nc2ccccc2)C23C=CC(O2)C(COC=O)=C3COC=O)cc1
InChIInChI=1S/C27H29NO6/c1-19(2)33-22-10-8-20(9-11-22)14-26(28-21-6-4-3-5-7-21)27-13-12-25(34-27)23(15-31-17-29)24(27)16-32-18-30/h3-13,17-19,25-26,28H,14-16H2,1-2H3
InChIKeyUJONHFXKSPYCLY-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.85
Rot. Bonds13

About [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate

[4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (PubChem CID 165157177) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.

Molecular Properties

Compound Name[4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
PubChem CID165157177
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name[4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
SMILESCC(C)Oc1ccc(CC(Nc2ccccc2)C23C=CC(O2)C(COC=O)=C3COC=O)cc1
InChIInChI=1S/C27H29NO6/c1-19(2)33-22-10-8-20(9-11-22)14-26(28-21-6-4-3-5-7-21)27-13-12-25(34-27)23(15-31-17-29)24(27)16-32-18-30/h3-13,17-19,25-26,28H,14-16H2,1-2H3
InChIKeyUJONHFXKSPYCLY-UHFFFAOYSA-N
XLogP3.85
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate with MolForge

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Related Compounds

Dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835071
N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
CID 68325799
methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate
CID 71620942
N-[1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]propan-2-yl]acetamide
CID 71811175
methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
CID 118473259
Aniline, N-ethyl-p-(5-phenylpentyloxy)-, hydrochloride
CID 59300
N-(4-Benzyloxyphenoxy)glycine ethyl ester
CID 3652798
N-[4-[[4-(2-aminoethoxy)phenyl]methyl]phenyl]acetamide
CID 162661492
N-[2-[4-[(4-acetamidophenyl)methyl]phenoxy]ethyl]acetamide
CID 162664234
(3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 166631025
N-[2-methyl-2-[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propyl]-4-(trifluoromethyl)aniline
CID 177641643
dimethyl 1-[(1R)-1-anilino-2-(4-methoxyphenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835073

Frequently Asked Questions

What is the IUPAC name of [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The IUPAC name of [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (CID 165157177) is [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.
What is the SMILES notation for [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The canonical SMILES for [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is CC(C)Oc1ccc(CC(Nc2ccccc2)C23C=CC(O2)C(COC=O)=C3COC=O)cc1.
What is the InChIKey of [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The InChIKey is UJONHFXKSPYCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-19(2)33-22-10-8-20(9-11-22)14-26(28-21-6-4-3-5-7-21)27-13-12-25(34-27)23(15-31-17-29)24(27)16-32-18-30/h3-13,17-19,25-26,28H,14-16H2,1-2H3.
What are the key properties of [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
[4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate has a molecular weight of 463.53 g/mol, XLogP of 3.85, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is sourced from PubChem (CID 165157177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).