1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C18H15ClO6 — CID 8766247

IUPAC1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc3c(c2)OCO3)cc(Cl)c1OC
InChIInChI=1S/C18H15ClO6/c1-21-16-8-11(7-13(19)18(16)22-2)3-6-17(20)25-12-4-5-14-15(9-12)24-10-23-14/h3-9H,10H2,1-2H3/b6-3+
InChIKeyIMDCFUHBOWYDMJ-ZZXKWVIFSA-N
MW362.77 g/mol
LogP3.70
Rot. Bonds5

About 1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8766247) has the molecular formula C18H15ClO6 and a molecular weight of 362.77 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8766247
Molecular FormulaC18H15ClO6
Molecular Weight362.77 g/mol
Exact Mass362.06
IUPAC Name1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc3c(c2)OCO3)cc(Cl)c1OC
InChIInChI=1S/C18H15ClO6/c1-21-16-8-11(7-13(19)18(16)22-2)3-6-17(20)25-12-4-5-14-15(9-12)24-10-23-14/h3-9H,10H2,1-2H3/b6-3+
InChIKeyIMDCFUHBOWYDMJ-ZZXKWVIFSA-N
XLogP3.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 8766374
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26500618
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
CID 8766275
5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole
CID 145159918
1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8899072
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of 1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 8766247) is 1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc3c(c2)OCO3)cc(Cl)c1OC.
What is the InChIKey of 1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is IMDCFUHBOWYDMJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H15ClO6/c1-21-16-8-11(7-13(19)18(16)22-2)3-6-17(20)25-12-4-5-14-15(9-12)24-10-23-14/h3-9H,10H2,1-2H3/b6-3+.
What are the key properties of 1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 362.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8766247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).