ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate

C27H27NO5 — CID 140524747

IUPACethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(OCCN2CCOc3ccccc32)cc1)Oc1ccccc1
InChIInChI=1S/C27H27NO5/c1-2-30-27(29)26(33-23-8-4-3-5-9-23)20-21-12-14-22(15-13-21)31-18-16-28-17-19-32-25-11-7-6-10-24(25)28/h3-15,20H,2,16-19H2,1H3/b26-20+
InChIKeyFDBUMAZMKYPOHP-LHLOQNFPSA-N
MW445.52 g/mol
LogP4.95
Rot. Bonds9

About ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate

ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate (PubChem CID 140524747) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate
PubChem CID140524747
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Nameethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(OCCN2CCOc3ccccc32)cc1)Oc1ccccc1
InChIInChI=1S/C27H27NO5/c1-2-30-27(29)26(33-23-8-4-3-5-9-23)20-21-12-14-22(15-13-21)31-18-16-28-17-19-32-25-11-7-6-10-24(25)28/h3-15,20H,2,16-19H2,1H3/b26-20+
InChIKeyFDBUMAZMKYPOHP-LHLOQNFPSA-N
XLogP4.95
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine
CID 59963099
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
CID 22593914
2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
CID 11773102
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20671817
N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-3-phenoxypropanamide
CID 110729890
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
CID 23671232
4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one
CID 20752827
2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid
CID 139909368
ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate
CID 112706613
3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
CID 22593910

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate (CID 140524747) is ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate is CCOC(=O)/C(=C\c1ccc(OCCN2CCOc3ccccc32)cc1)Oc1ccccc1.
What is the InChIKey of ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate?
The InChIKey is FDBUMAZMKYPOHP-LHLOQNFPSA-N. The full InChI is InChI=1S/C27H27NO5/c1-2-30-27(29)26(33-23-8-4-3-5-9-23)20-21-12-14-22(15-13-21)31-18-16-28-17-19-32-25-11-7-6-10-24(25)28/h3-15,20H,2,16-19H2,1H3/b26-20+.
What are the key properties of ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate?
ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate has a molecular weight of 445.52 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate is sourced from PubChem (CID 140524747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).