ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate

C22H17NO3 — CID 70457087

IUPACethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1cccc2ccccc12)c1nc2ccccc2o1
InChIInChI=1S/C22H17NO3/c1-2-25-22(24)18(21-23-19-12-5-6-13-20(19)26-21)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-14H,2H2,1H3/b18-14-
InChIKeyJIXQWCNALZDZCO-JXAWBTAJSA-N
MW343.38 g/mol
LogP5.08
Rot. Bonds4

About ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate

ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate (PubChem CID 70457087) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate
PubChem CID70457087
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Nameethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1cccc2ccccc12)c1nc2ccccc2o1
InChIInChI=1S/C22H17NO3/c1-2-25-22(24)18(21-23-19-12-5-6-13-20(19)26-21)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-14H,2H2,1H3/b18-14-
InChIKeyJIXQWCNALZDZCO-JXAWBTAJSA-N
XLogP5.08
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.38
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate
CID 54088325
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803
(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 4142634
ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate
CID 70456671
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566
2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 2919890
ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate
CID 139679693
diethyl 2-(pyren-1-ylmethylidene)propanedioate
CID 3625280
ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate
CID 46210536
2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
CID 2911490

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate (CID 70457087) is ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate is CCOC(=O)/C(=C\c1cccc2ccccc12)c1nc2ccccc2o1.
What is the InChIKey of ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate?
The InChIKey is JIXQWCNALZDZCO-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H17NO3/c1-2-25-22(24)18(21-23-19-12-5-6-13-20(19)26-21)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-14H,2H2,1H3/b18-14-.
What are the key properties of ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate?
ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate has a molecular weight of 343.38 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate is sourced from PubChem (CID 70457087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).