propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate

C27H30O4 — CID 157170109

IUPACpropan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate
SMILESCCCCc1ccc2c(C(=O)Cc3cccc(OCC(=O)OC(C)C)c3)cccc2c1
InChIInChI=1S/C27H30O4/c1-4-5-8-20-13-14-24-22(15-20)10-7-12-25(24)26(28)17-21-9-6-11-23(16-21)30-18-27(29)31-19(2)3/h6-7,9-16,19H,4-5,8,17-18H2,1-3H3
InChIKeyLXMKOCNANUEUGV-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.94
Rot. Bonds10

About propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate

propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate (PubChem CID 157170109) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate
PubChem CID157170109
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Namepropan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate
SMILESCCCCc1ccc2c(C(=O)Cc3cccc(OCC(=O)OC(C)C)c3)cccc2c1
InChIInChI=1S/C27H30O4/c1-4-5-8-20-13-14-24-22(15-20)10-7-12-25(24)26(28)17-21-9-6-11-23(16-21)30-18-27(29)31-19(2)3/h6-7,9-16,19H,4-5,8,17-18H2,1-3H3
InChIKeyLXMKOCNANUEUGV-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-phenoxyacetate
CID 11367560
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
propan-2-yl 3-(3-methoxyphenyl)propanoate
CID 14043098
1-(3-butoxyphenyl)butan-2-one
CID 82161239
1-(4-butylphenoxy)-3-methylbutan-2-one
CID 115492859
2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid
CID 56596415
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
6-pentylnaphthalen-1-ol
CID 69480806
methyl 2-[3-(4-oxobutyl)phenoxy]acetate
CID 21221318
1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
CID 161063156
1-butyl-3-(2-propylpentoxy)benzene
CID 69097315
6-(3-hydroxybutyl)naphthalene-1-carboxylic acid
CID 67125228

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate (CID 157170109) is propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate is CCCCc1ccc2c(C(=O)Cc3cccc(OCC(=O)OC(C)C)c3)cccc2c1.
What is the InChIKey of propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate?
The InChIKey is LXMKOCNANUEUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-4-5-8-20-13-14-24-22(15-20)10-7-12-25(24)26(28)17-21-9-6-11-23(16-21)30-18-27(29)31-19(2)3/h6-7,9-16,19H,4-5,8,17-18H2,1-3H3.
What are the key properties of propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate?
propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate has a molecular weight of 418.53 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate is sourced from PubChem (CID 157170109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).