[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate

C27H24Cl2F2O5S — CID 123708731

IUPAC[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate
SMILESCCc1cc(Cl)c(CC(OC(=O)c2ccc(C=O)s2)c2ccc(OC(F)F)c(OCC3CC3)c2)c(Cl)c1
InChIInChI=1S/C27H24Cl2F2O5S/c1-2-15-9-20(28)19(21(29)10-15)12-23(35-26(33)25-8-6-18(13-32)37-25)17-5-7-22(36-27(30)31)24(11-17)34-14-16-3-4-16/h5-11,13,16,23,27H,2-4,12,14H2,1H3
InChIKeyCONYZMKDRCWAHU-UHFFFAOYSA-N
MW569.45 g/mol
LogP7.96
Rot. Bonds12

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate (PubChem CID 123708731) has the molecular formula C27H24Cl2F2O5S and a molecular weight of 569.45 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate
PubChem CID123708731
Molecular FormulaC27H24Cl2F2O5S
Molecular Weight569.45 g/mol
Exact Mass568.07
IUPAC Name[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate
SMILESCCc1cc(Cl)c(CC(OC(=O)c2ccc(C=O)s2)c2ccc(OC(F)F)c(OCC3CC3)c2)c(Cl)c1
InChIInChI=1S/C27H24Cl2F2O5S/c1-2-15-9-20(28)19(21(29)10-15)12-23(35-26(33)25-8-6-18(13-32)37-25)17-5-7-22(36-27(30)31)24(11-17)34-14-16-3-4-16/h5-11,13,16,23,27H,2-4,12,14H2,1H3
InChIKeyCONYZMKDRCWAHU-UHFFFAOYSA-N
XLogP7.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.45
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate
CID 121461946
[2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate
CID 118135482
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(cyclopropylmethoxy)-3-formylbenzoate
CID 90186988
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate
CID 118519529
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate
CID 162545487
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
CID 90192446
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate
CID 89460016
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-(hydroxymethyl)benzoate
CID 90205239
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-amino-4-methoxybenzoate
CID 140642646
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-hydroxyacetate
CID 86679512
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-chloro-1,3-thiazolidine-2-carboxylate
CID 118569631

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate?
The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate (CID 123708731) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate.
What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate?
The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate is CCc1cc(Cl)c(CC(OC(=O)c2ccc(C=O)s2)c2ccc(OC(F)F)c(OCC3CC3)c2)c(Cl)c1.
What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate?
The InChIKey is CONYZMKDRCWAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F2O5S/c1-2-15-9-20(28)19(21(29)10-15)12-23(35-26(33)25-8-6-18(13-32)37-25)17-5-7-22(36-27(30)31)24(11-17)34-14-16-3-4-16/h5-11,13,16,23,27H,2-4,12,14H2,1H3.
What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate?
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate has a molecular weight of 569.45 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate is sourced from PubChem (CID 123708731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).