ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate

C27H35NO5 — CID 177096363

IUPACethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate
SMILESCCOC(=O)C1Cc2ccc(-c3ccc(CCCCNC(=O)OC(C)(C)C)cc3)cc2CO1
InChIInChI=1S/C27H35NO5/c1-5-31-25(29)24-17-22-14-13-21(16-23(22)18-32-24)20-11-9-19(10-12-20)8-6-7-15-28-26(30)33-27(2,3)4/h9-14,16,24H,5-8,15,17-18H2,1-4H3,(H,28,30)
InChIKeyJWZRIDGISAZNCN-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.21
Rot. Bonds8

About ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate

ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate (PubChem CID 177096363) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate
PubChem CID177096363
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Nameethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate
SMILESCCOC(=O)C1Cc2ccc(-c3ccc(CCCCNC(=O)OC(C)(C)C)cc3)cc2CO1
InChIInChI=1S/C27H35NO5/c1-5-31-25(29)24-17-22-14-13-21(16-23(22)18-32-24)20-11-9-19(10-12-20)8-6-7-15-28-26(30)33-27(2,3)4/h9-14,16,24H,5-8,15,17-18H2,1-4H3,(H,28,30)
InChIKeyJWZRIDGISAZNCN-UHFFFAOYSA-N
XLogP5.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
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tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 68942082
tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
CID 142694596
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate
CID 163196886
tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate
CID 59268479
tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate
CID 169110094

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate?
The IUPAC name of ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate (CID 177096363) is ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate?
The canonical SMILES for ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate is CCOC(=O)C1Cc2ccc(-c3ccc(CCCCNC(=O)OC(C)(C)C)cc3)cc2CO1.
What is the InChIKey of ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate?
The InChIKey is JWZRIDGISAZNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-5-31-25(29)24-17-22-14-13-21(16-23(22)18-32-24)20-11-9-19(10-12-20)8-6-7-15-28-26(30)33-27(2,3)4/h9-14,16,24H,5-8,15,17-18H2,1-4H3,(H,28,30).
What are the key properties of ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate?
ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-3,4-dihydro-1H-isochromene-3-carboxylate is sourced from PubChem (CID 177096363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).