(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C19H20O5 — CID 55364102

IUPAC(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCCCOc1ccc(OC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H20O5/c1-2-10-21-15-5-7-16(8-6-15)24-19(20)14-4-9-17-18(13-14)23-12-3-11-22-17/h4-9,13H,2-3,10-12H2,1H3
InChIKeyKEQUDNAPHVSLAY-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.86
Rot. Bonds5

About (4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 55364102) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID55364102
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCCCOc1ccc(OC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H20O5/c1-2-10-21-15-5-7-16(8-6-15)24-19(20)14-4-9-17-18(13-14)23-12-3-11-22-17/h4-9,13H,2-3,10-12H2,1H3
InChIKeyKEQUDNAPHVSLAY-UHFFFAOYSA-N
XLogP3.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of (4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 55364102) is (4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is CCCOc1ccc(OC(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of (4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is KEQUDNAPHVSLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-2-10-21-15-5-7-16(8-6-15)24-19(20)14-4-9-17-18(13-14)23-12-3-11-22-17/h4-9,13H,2-3,10-12H2,1H3.
What are the key properties of (4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 55364102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).