(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

C19H20O4 — CID 86944059

IUPAC(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESCc1cccc(OC(=O)CCc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H20O4/c1-14-4-2-5-16(12-14)23-19(20)9-7-15-6-8-17-18(13-15)22-11-3-10-21-17/h2,4-6,8,12-13H,3,7,9-11H2,1H3
InChIKeyGQAQJLSJKDIIBC-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.69
Rot. Bonds4

About (3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (PubChem CID 86944059) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.

Molecular Properties

Compound Name(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
PubChem CID86944059
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESCc1cccc(OC(=O)CCc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H20O4/c1-14-4-2-5-16(12-14)23-19(20)9-7-15-6-8-17-18(13-15)22-11-3-10-21-17/h2,4-6,8,12-13H,3,7,9-11H2,1H3
InChIKeyGQAQJLSJKDIIBC-UHFFFAOYSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944057
2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate
CID 78829795
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944146
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
bis(3-methylphenyl) pentanedioate
CID 70246036
phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate
CID 110780538
[(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 97320488
(3-methylphenyl) 3-aminopropanoate
CID 82111471
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The IUPAC name of (3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (CID 86944059) is (3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.
What is the SMILES notation for (3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The canonical SMILES for (3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is Cc1cccc(OC(=O)CCc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of (3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The InChIKey is GQAQJLSJKDIIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-14-4-2-5-16(12-14)23-19(20)9-7-15-6-8-17-18(13-15)22-11-3-10-21-17/h2,4-6,8,12-13H,3,7,9-11H2,1H3.
What are the key properties of (3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate has a molecular weight of 312.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is sourced from PubChem (CID 86944059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).