2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile

C29H27Cl4NO4 — CID 66636103

IUPAC2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile
SMILESCC1(OCc2ccccc2)C(CC#N)OC(COCc2ccc(Cl)cc2Cl)C1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H27Cl4NO4/c1-29(37-15-19-5-3-2-4-6-19)27(11-12-34)38-26(18-35-16-20-7-9-22(30)13-24(20)32)28(29)36-17-21-8-10-23(31)14-25(21)33/h2-10,13-14,26-28H,11,15-18H2,1H3
InChIKeyWPVOGNWOQBLUKM-UHFFFAOYSA-N
MW595.35 g/mol
LogP8.06
Rot. Bonds11

About 2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile

2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile (PubChem CID 66636103) has the molecular formula C29H27Cl4NO4 and a molecular weight of 595.35 g/mol. Its IUPAC name is 2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile
PubChem CID66636103
Molecular FormulaC29H27Cl4NO4
Molecular Weight595.35 g/mol
Exact Mass593.07
IUPAC Name2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile
SMILESCC1(OCc2ccccc2)C(CC#N)OC(COCc2ccc(Cl)cc2Cl)C1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H27Cl4NO4/c1-29(37-15-19-5-3-2-4-6-19)27(11-12-34)38-26(18-35-16-20-7-9-22(30)13-24(20)32)28(29)36-17-21-8-10-23(31)14-25(21)33/h2-10,13-14,26-28H,11,15-18H2,1H3
InChIKeyWPVOGNWOQBLUKM-UHFFFAOYSA-N
XLogP8.06
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.35
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-2-phenylmethoxyoxolan-3-ol
CID 142670951
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
2,4-dichloro-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 155231821
4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
CID 91333885
(3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol
CID 135061798
4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine
CID 59440389
2,4-dimethoxy-7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 157314412
(3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 70964490
2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
CID 67994956
(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
CID 11294426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile?
The IUPAC name of 2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile (CID 66636103) is 2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile is CC1(OCc2ccccc2)C(CC#N)OC(COCc2ccc(Cl)cc2Cl)C1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile?
The InChIKey is WPVOGNWOQBLUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl4NO4/c1-29(37-15-19-5-3-2-4-6-19)27(11-12-34)38-26(18-35-16-20-7-9-22(30)13-24(20)32)28(29)36-17-21-8-10-23(31)14-25(21)33/h2-10,13-14,26-28H,11,15-18H2,1H3.
What are the key properties of 2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile?
2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile has a molecular weight of 595.35 g/mol, XLogP of 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile is sourced from PubChem (CID 66636103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).