(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate

C21H18O3 — CID 163406937

IUPAC(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(CC)cc(Oc2ccccc2)c2ccccc12
InChIInChI=1S/C21H18O3/c1-3-15-14-19(23-16-10-6-5-7-11-16)17-12-8-9-13-18(17)21(15)24-20(22)4-2/h4-14H,2-3H2,1H3
InChIKeyJSMXZVCWHXBEPV-UHFFFAOYSA-N
MW318.37 g/mol
LogP5.29
Rot. Bonds5

About (2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate

(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate (PubChem CID 163406937) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate
PubChem CID163406937
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(CC)cc(Oc2ccccc2)c2ccccc12
InChIInChI=1S/C21H18O3/c1-3-15-14-19(23-16-10-6-5-7-11-16)17-12-8-9-13-18(17)21(15)24-20(22)4-2/h4-14H,2-3H2,1H3
InChIKeyJSMXZVCWHXBEPV-UHFFFAOYSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.37
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-ethyl-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406566
[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
CID 163407115
phenyl prop-2-enoate;triphenylene
CID 159225619
(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163407181
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
phenoxybenzene;prop-2-enoic acid
CID 66735010
(3-ethyl-4-prop-2-enoyloxyphenyl) (E)-3-phenylprop-2-enoate
CID 59668576
(2-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406654
(14-ethyl-7-methyl-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406906
(3-ethyl-4-hydroxyphenyl) prop-2-enoate
CID 174614583

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate?
The IUPAC name of (2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate (CID 163406937) is (2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate.
What is the SMILES notation for (2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate?
The canonical SMILES for (2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate is C=CC(=O)Oc1c(CC)cc(Oc2ccccc2)c2ccccc12.
What is the InChIKey of (2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate?
The InChIKey is JSMXZVCWHXBEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-3-15-14-19(23-16-10-6-5-7-11-16)17-12-8-9-13-18(17)21(15)24-20(22)4-2/h4-14H,2-3H2,1H3.
What are the key properties of (2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate?
(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate is sourced from PubChem (CID 163406937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).