(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

C23H20ClNO5 — CID 16589390

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H20ClNO5/c1-15-19(25-23(30-15)17-6-3-2-4-7-17)14-29-21(26)9-8-16-12-18(24)22-20(13-16)27-10-5-11-28-22/h2-4,6-9,12-13H,5,10-11,14H2,1H3/b9-8+
InChIKeyPCCRUXCNVGXWBZ-CMDGGOBGSA-N
MW425.87 g/mol
LogP5.22
Rot. Bonds5

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (PubChem CID 16589390) has the molecular formula C23H20ClNO5 and a molecular weight of 425.87 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
PubChem CID16589390
Molecular FormulaC23H20ClNO5
Molecular Weight425.87 g/mol
Exact Mass425.10
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H20ClNO5/c1-15-19(25-23(30-15)17-6-3-2-4-7-17)14-29-21(26)9-8-16-12-18(24)22-20(13-16)27-10-5-11-28-22/h2-4,6-9,12-13H,5,10-11,14H2,1H3/b9-8+
InChIKeyPCCRUXCNVGXWBZ-CMDGGOBGSA-N
XLogP5.22
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (CID 16589390) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is Cc1oc(-c2ccccc2)nc1COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The InChIKey is PCCRUXCNVGXWBZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H20ClNO5/c1-15-19(25-23(30-15)17-6-3-2-4-7-17)14-29-21(26)9-8-16-12-18(24)22-20(13-16)27-10-5-11-28-22/h2-4,6-9,12-13H,5,10-11,14H2,1H3/b9-8+.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate has a molecular weight of 425.87 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is sourced from PubChem (CID 16589390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).