tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate

C35H42N2O8 — CID 143982400

IUPACtert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate
SMILESCOc1ccc(/C=C/C(=O)NC2CC=CC=C2COc2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1OC(C)=O
InChIInChI=1S/C35H42N2O8/c1-24(38)43-32-21-25(13-15-31(32)41-5)14-16-33(39)36-30-12-7-6-9-26(30)23-42-28-10-8-11-29(22-28)44-27-17-19-37(20-18-27)34(40)45-35(2,3)4/h6-11,13-16,21-22,27,30H,12,17-20,23H2,1-5H3,(H,36,39)/b16-14+
InChIKeyIZYRGXUIJCHJRO-JQIJEIRASA-N
MW618.73 g/mol
LogP5.86
Rot. Bonds10

About tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate (PubChem CID 143982400) has the molecular formula C35H42N2O8 and a molecular weight of 618.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate
PubChem CID143982400
Molecular FormulaC35H42N2O8
Molecular Weight618.73 g/mol
Exact Mass618.29
IUPAC Nametert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate
SMILESCOc1ccc(/C=C/C(=O)NC2CC=CC=C2COc2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1OC(C)=O
InChIInChI=1S/C35H42N2O8/c1-24(38)43-32-21-25(13-15-31(32)41-5)14-16-33(39)36-30-12-7-6-9-26(30)23-42-28-10-8-11-29(22-28)44-27-17-19-37(20-18-27)34(40)45-35(2,3)4/h6-11,13-16,21-22,27,30H,12,17-20,23H2,1-5H3,(H,36,39)/b16-14+
InChIKeyIZYRGXUIJCHJRO-JQIJEIRASA-N
XLogP5.86
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67338746
tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 58387294
4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
CID 142787728
[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67340660
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 67083057
[2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate
CID 143982393
tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 71536691
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate (CID 143982400) is tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate is COc1ccc(/C=C/C(=O)NC2CC=CC=C2COc2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1OC(C)=O.
What is the InChIKey of tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate?
The InChIKey is IZYRGXUIJCHJRO-JQIJEIRASA-N. The full InChI is InChI=1S/C35H42N2O8/c1-24(38)43-32-21-25(13-15-31(32)41-5)14-16-33(39)36-30-12-7-6-9-26(30)23-42-28-10-8-11-29(22-28)44-27-17-19-37(20-18-27)34(40)45-35(2,3)4/h6-11,13-16,21-22,27,30H,12,17-20,23H2,1-5H3,(H,36,39)/b16-14+.
What are the key properties of tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate has a molecular weight of 618.73 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-[[(E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyl]amino]cyclohexa-1,3-dien-1-yl]methoxy]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 143982400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).