4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one

C19H20O4 — CID 158061300

IUPAC4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
SMILESCOc1cc([13CH2]C2COC(=O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C19H20O4/c1-21-18-10-15(9-16-11-19(20)23-13-16)7-8-17(18)22-12-14-5-3-2-4-6-14/h2-8,10,16H,9,11-13H2,1H3/i9+1
InChIKeyFKRJBUYHQOXRCE-QBZHADDCSA-N
MW313.36 g/mol
LogP3.38
Rot. Bonds6

About 4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one

4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one (PubChem CID 158061300) has the molecular formula C19H20O4 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one.

Molecular Properties

Compound Name4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
PubChem CID158061300
Molecular FormulaC19H20O4
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
SMILESCOc1cc([13CH2]C2COC(=O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C19H20O4/c1-21-18-10-15(9-16-11-19(20)23-13-16)7-8-17(18)22-12-14-5-3-2-4-6-14/h2-8,10,16H,9,11-13H2,1H3/i9+1
InChIKeyFKRJBUYHQOXRCE-QBZHADDCSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71574868
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71575250
(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 163648230
4-[(3-aminophenyl)methyl]oxolan-2-one
CID 174980378
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 10966911
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450
2-methoxy-4-(2-methoxyethyl)-1-phenylmethoxybenzene
CID 135032978
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one?
The IUPAC name of 4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one (CID 158061300) is 4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one.
What is the SMILES notation for 4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one?
The canonical SMILES for 4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one is COc1cc([13CH2]C2COC(=O)C2)ccc1OCc1ccccc1.
What is the InChIKey of 4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one?
The InChIKey is FKRJBUYHQOXRCE-QBZHADDCSA-N. The full InChI is InChI=1S/C19H20O4/c1-21-18-10-15(9-16-11-19(20)23-13-16)7-8-17(18)22-12-14-5-3-2-4-6-14/h2-8,10,16H,9,11-13H2,1H3/i9+1.
What are the key properties of 4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one?
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one has a molecular weight of 313.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one is sourced from PubChem (CID 158061300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).