(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate

C20H19ClO5 — CID 7630611

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C20H19ClO5/c1-2-23-16-6-3-14(4-7-16)5-8-19(22)26-13-15-11-17(21)20-18(12-15)24-9-10-25-20/h3-8,11-12H,2,9-10,13H2,1H3/b8-5+
InChIKeyZALAYVZAIFQFRC-VMPITWQZSA-N
MW374.82 g/mol
LogP4.27
Rot. Bonds6

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 7630611) has the molecular formula C20H19ClO5 and a molecular weight of 374.82 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID7630611
Molecular FormulaC20H19ClO5
Molecular Weight374.82 g/mol
Exact Mass374.09
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C20H19ClO5/c1-2-23-16-6-3-14(4-7-16)5-8-19(22)26-13-15-11-17(21)20-18(12-15)24-9-10-25-20/h3-8,11-12H,2,9-10,13H2,1H3/b8-5+
InChIKeyZALAYVZAIFQFRC-VMPITWQZSA-N
XLogP4.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 8857479
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 18273767
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 18270047
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16619941
2-(4-ethoxyphenoxy)ethyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675251
(E)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 46462125
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8643140
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622002
[2-(4-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 3615906
[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 132584492
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
CID 7627354

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 7630611) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is ZALAYVZAIFQFRC-VMPITWQZSA-N. The full InChI is InChI=1S/C20H19ClO5/c1-2-23-16-6-3-14(4-7-16)5-8-19(22)26-13-15-11-17(21)20-18(12-15)24-9-10-25-20/h3-8,11-12H,2,9-10,13H2,1H3/b8-5+.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 374.82 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7630611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).