methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate

C23H26O6 — CID 176998448

IUPACmethyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2cccc(OCc3ccc(OC)cc3)c2C2OCCO2)C1
InChIInChI=1S/C23H26O6/c1-25-18-8-6-15(7-9-18)14-29-20-5-3-4-19(21(20)23-27-10-11-28-23)16-12-17(13-16)22(24)26-2/h3-9,16-17,23H,10-14H2,1-2H3
InChIKeyUKMXFVSCQUTIFM-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.99
Rot. Bonds7

About methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate

methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate (PubChem CID 176998448) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate
PubChem CID176998448
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Namemethyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2cccc(OCc3ccc(OC)cc3)c2C2OCCO2)C1
InChIInChI=1S/C23H26O6/c1-25-18-8-6-15(7-9-18)14-29-20-5-3-4-19(21(20)23-27-10-11-28-23)16-12-17(13-16)22(24)26-2/h3-9,16-17,23H,10-14H2,1-2H3
InChIKeyUKMXFVSCQUTIFM-UHFFFAOYSA-N
XLogP3.99
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenol
CID 170171124
benzyl N-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]carbamate
CID 169175352
3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 169175415
2-[4-(1,3-dioxolan-2-yl)-2-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 169175472
4-[(4-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 175937035
2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane
CID 169175235
4-(5-methoxy-2-phenylmethoxyphenyl)cyclohexane-1-carboxylic acid
CID 171115881
2-methoxy-N-(4-methoxyphenyl)-6-phenylmethoxybenzamide
CID 44762771
N-[(4-methoxyphenyl)methyl]-2-phenylmethoxyaniline
CID 54801511
4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid
CID 11004285
2-(4-methoxyphenyl)-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 3488865
2-bromo-1-methoxy-3-[(4-methoxyphenyl)methoxy]benzene
CID 142468991

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate (CID 176998448) is methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate is COC(=O)C1CC(c2cccc(OCc3ccc(OC)cc3)c2C2OCCO2)C1.
What is the InChIKey of methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate?
The InChIKey is UKMXFVSCQUTIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-25-18-8-6-15(7-9-18)14-29-20-5-3-4-19(21(20)23-27-10-11-28-23)16-12-17(13-16)22(24)26-2/h3-9,16-17,23H,10-14H2,1-2H3.
What are the key properties of methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate?
methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 176998448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).