propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate

C29H29NO3 — CID 69019756

IUPACpropan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate
SMILESCC(C)OC(=O)c1ccc(OCc2cccc(-c3cc(C(C)C)cc4cccnc34)c2)cc1
InChIInChI=1S/C29H29NO3/c1-19(2)25-16-24-9-6-14-30-28(24)27(17-25)23-8-5-7-21(15-23)18-32-26-12-10-22(11-13-26)29(31)33-20(3)4/h5-17,19-20H,18H2,1-4H3
InChIKeyKYBFEHBLNZMFIK-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.17
Rot. Bonds7

About propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate

propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate (PubChem CID 69019756) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate
PubChem CID69019756
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Namepropan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate
SMILESCC(C)OC(=O)c1ccc(OCc2cccc(-c3cc(C(C)C)cc4cccnc34)c2)cc1
InChIInChI=1S/C29H29NO3/c1-19(2)25-16-24-9-6-14-30-28(24)27(17-25)23-8-5-7-21(15-23)18-32-26-12-10-22(11-13-26)29(31)33-20(3)4/h5-17,19-20H,18H2,1-4H3
InChIKeyKYBFEHBLNZMFIK-UHFFFAOYSA-N
XLogP7.17
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane
CID 10288042
4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid
CID 10309647
methyl 3-(6-propan-2-ylquinolin-8-yl)benzoate
CID 23202313
4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]aniline
CID 142806094
8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline
CID 10215723
2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol
CID 20814950
2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-1-pyridin-4-ylethanamine
CID 67565105
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene
CID 142806109
2-[4-[[8-[3-(difluoromethoxy)phenyl]quinolin-6-yl]methoxy]phenyl]acetic acid
CID 46933993
propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
CID 28856978
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate?
The IUPAC name of propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate (CID 69019756) is propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate.
What is the SMILES notation for propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate?
The canonical SMILES for propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate is CC(C)OC(=O)c1ccc(OCc2cccc(-c3cc(C(C)C)cc4cccnc34)c2)cc1.
What is the InChIKey of propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate?
The InChIKey is KYBFEHBLNZMFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-19(2)25-16-24-9-6-14-30-28(24)27(17-25)23-8-5-7-21(15-23)18-32-26-12-10-22(11-13-26)29(31)33-20(3)4/h5-17,19-20H,18H2,1-4H3.
What are the key properties of propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate?
propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate has a molecular weight of 439.56 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate is sourced from PubChem (CID 69019756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).