ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate

C29H27FO5 — CID 70017051

IUPACethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Oc2c(-c3ccc(OC)c(F)c3)ccc3cc(OC)ccc23)cc1
InChIInChI=1S/C29H27FO5/c1-4-34-28(31)16-7-19-5-10-22(11-6-19)35-29-24(21-9-15-27(33-3)26(30)18-21)13-8-20-17-23(32-2)12-14-25(20)29/h5-6,8-15,17-18H,4,7,16H2,1-3H3
InChIKeyBRHUKFHFJAEVQL-UHFFFAOYSA-N
MW474.53 g/mol
LogP6.95
Rot. Bonds9

About ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate

ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate (PubChem CID 70017051) has the molecular formula C29H27FO5 and a molecular weight of 474.53 g/mol. Its IUPAC name is ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate
PubChem CID70017051
Molecular FormulaC29H27FO5
Molecular Weight474.53 g/mol
Exact Mass474.18
IUPAC Nameethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Oc2c(-c3ccc(OC)c(F)c3)ccc3cc(OC)ccc23)cc1
InChIInChI=1S/C29H27FO5/c1-4-34-28(31)16-7-19-5-10-22(11-6-19)35-29-24(21-9-15-27(33-3)26(30)18-21)13-8-20-17-23(32-2)12-14-25(20)29/h5-6,8-15,17-18H,4,7,16H2,1-3H3
InChIKeyBRHUKFHFJAEVQL-UHFFFAOYSA-N
XLogP6.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 3-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]propanoate
CID 70018033
(4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate
CID 70016688
butyl 3-[4-[2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]propanoate
CID 70018001
3-[4-[2-(3-hydroxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 70014460
[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl] propanoate
CID 67602093
ethyl 3-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017459
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517
ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 90018758
ethyl 3-[4-[5-(3-hydroxypropyl)-2-methoxyphenoxy]phenyl]propanoate
CID 71497129
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
ethyl 5-(6-methoxynaphthalen-2-yl)-3-oxopentanoate
CID 66687162
2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 67602112

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate?
The IUPAC name of ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate (CID 70017051) is ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate is CCOC(=O)CCc1ccc(Oc2c(-c3ccc(OC)c(F)c3)ccc3cc(OC)ccc23)cc1.
What is the InChIKey of ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate?
The InChIKey is BRHUKFHFJAEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FO5/c1-4-34-28(31)16-7-19-5-10-22(11-6-19)35-29-24(21-9-15-27(33-3)26(30)18-21)13-8-20-17-23(32-2)12-14-25(20)29/h5-6,8-15,17-18H,4,7,16H2,1-3H3.
What are the key properties of ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate?
ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate has a molecular weight of 474.53 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate is sourced from PubChem (CID 70017051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).