[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone

C23H25ClO5 — CID 143751054

IUPAC[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone
SMILESCCOc1ccc(Cc2cc(C(=O)C3CC4OC(C)(C)OC4O3)ccc2Cl)cc1
InChIInChI=1S/C23H25ClO5/c1-4-26-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)24)21(25)19-13-20-22(27-19)29-23(2,3)28-20/h5-10,12,19-20,22H,4,11,13H2,1-3H3
InChIKeyHCUNMKCYUMTPKH-UHFFFAOYSA-N
MW416.90 g/mol
LogP4.78
Rot. Bonds6

About [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone

[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone (PubChem CID 143751054) has the molecular formula C23H25ClO5 and a molecular weight of 416.90 g/mol. Its IUPAC name is [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone
PubChem CID143751054
Molecular FormulaC23H25ClO5
Molecular Weight416.90 g/mol
Exact Mass416.14
IUPAC Name[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone
SMILESCCOc1ccc(Cc2cc(C(=O)C3CC4OC(C)(C)OC4O3)ccc2Cl)cc1
InChIInChI=1S/C23H25ClO5/c1-4-26-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)24)21(25)19-13-20-22(27-19)29-23(2,3)28-20/h5-10,12,19-20,22H,4,11,13H2,1-3H3
InChIKeyHCUNMKCYUMTPKH-UHFFFAOYSA-N
XLogP4.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.90
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone with MolForge

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Related Compounds

[(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 164675375
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
CID 145272175
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410
(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 59431068
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 123355287

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone?
The IUPAC name of [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone (CID 143751054) is [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone.
What is the SMILES notation for [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone?
The canonical SMILES for [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone is CCOc1ccc(Cc2cc(C(=O)C3CC4OC(C)(C)OC4O3)ccc2Cl)cc1.
What is the InChIKey of [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone?
The InChIKey is HCUNMKCYUMTPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO5/c1-4-26-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)24)21(25)19-13-20-22(27-19)29-23(2,3)28-20/h5-10,12,19-20,22H,4,11,13H2,1-3H3.
What are the key properties of [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone?
[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone has a molecular weight of 416.90 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone is sourced from PubChem (CID 143751054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).