trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid

C29H31NO5 — CID 86271503

IUPACtrans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOCCOc1ccc2c(c1)CCOc1c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)cccc1-2
InChIInChI=1S/C29H31NO5/c1-2-33-14-15-34-23-10-11-24-20(16-23)12-13-35-28-21(4-3-5-25(24)28)18-30-22-8-6-19(7-9-22)26-17-27(26)29(31)32/h3-11,16,26-27,30H,2,12-15,17-18H2,1H3,(H,31,32)/t26-,27+/m1/s1
InChIKeyMIZGYSFJHSBMOU-SXOMAYOGSA-N
MW473.57 g/mol
LogP5.50
Rot. Bonds10

About trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 86271503) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID86271503
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Nametrans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOCCOc1ccc2c(c1)CCOc1c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)cccc1-2
InChIInChI=1S/C29H31NO5/c1-2-33-14-15-34-23-10-11-24-20(16-23)12-13-35-28-21(4-3-5-25(24)28)18-30-22-8-6-19(7-9-22)26-17-27(26)29(31)32/h3-11,16,26-27,30H,2,12-15,17-18H2,1H3,(H,31,32)/t26-,27+/m1/s1
InChIKeyMIZGYSFJHSBMOU-SXOMAYOGSA-N
XLogP5.50
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid (CID 86271503) is trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid is CCOCCOc1ccc2c(c1)CCOc1c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)cccc1-2.
What is the InChIKey of trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MIZGYSFJHSBMOU-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H31NO5/c1-2-33-14-15-34-23-10-11-24-20(16-23)12-13-35-28-21(4-3-5-25(24)28)18-30-22-8-6-19(7-9-22)26-17-27(26)29(31)32/h3-11,16,26-27,30H,2,12-15,17-18H2,1H3,(H,31,32)/t26-,27+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[[9-(2-ethoxyethoxy)-6,7-dihydrobenzo[d][1]benzoxepin-4-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 86271503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).