5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide

C19H20Cl2N2O3 — CID 142783116

IUPAC5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1cc(Cl)c(C(C)(C)C#N)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O3/c1-18(2,10-22)16-13(20)7-12(8-14(16)21)19(26-4)9-11(17(23)24)5-6-15(19)25-3/h5-8H,9H2,1-4H3,(H2,23,24)
InChIKeyYVQNVVHDCXLZJZ-UHFFFAOYSA-N
MW395.29 g/mol
LogP3.98
Rot. Bonds5

About 5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide

5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783116) has the molecular formula C19H20Cl2N2O3 and a molecular weight of 395.29 g/mol. Its IUPAC name is 5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID142783116
Molecular FormulaC19H20Cl2N2O3
Molecular Weight395.29 g/mol
Exact Mass394.09
IUPAC Name5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1cc(Cl)c(C(C)(C)C#N)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O3/c1-18(2,10-22)16-13(20)7-12(8-14(16)21)19(26-4)9-11(17(23)24)5-6-15(19)25-3/h5-8H,9H2,1-4H3,(H2,23,24)
InChIKeyYVQNVVHDCXLZJZ-UHFFFAOYSA-N
XLogP3.98
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(2-Cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783103
5-[4-(1-Cyanocyclohexyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783112
5-[3-Chloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783115

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (CID 142783116) is 5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is COC1=CC=C(C(N)=O)CC1(OC)c1cc(Cl)c(C(C)(C)C#N)c(Cl)c1.
What is the InChIKey of 5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is YVQNVVHDCXLZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3/c1-18(2,10-22)16-13(20)7-12(8-14(16)21)19(26-4)9-11(17(23)24)5-6-15(19)25-3/h5-8H,9H2,1-4H3,(H2,23,24).
What are the key properties of 5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 395.29 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).