3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile

C20H19BrClNO2 — CID 4276281

IUPAC3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCCC(C)Oc1c(Br)cc(C=C(C#N)c2ccccc2Cl)cc1OC
InChIInChI=1S/C20H19BrClNO2/c1-4-13(2)25-20-17(21)10-14(11-19(20)24-3)9-15(12-23)16-7-5-6-8-18(16)22/h5-11,13H,4H2,1-3H3
InChIKeyINZITZAAMLWRSN-UHFFFAOYSA-N
MW420.73 g/mol
LogP6.35
Rot. Bonds6

About 3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile

3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 4276281) has the molecular formula C20H19BrClNO2 and a molecular weight of 420.73 g/mol. Its IUPAC name is 3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID4276281
Molecular FormulaC20H19BrClNO2
Molecular Weight420.73 g/mol
Exact Mass419.03
IUPAC Name3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCCC(C)Oc1c(Br)cc(C=C(C#N)c2ccccc2Cl)cc1OC
InChIInChI=1S/C20H19BrClNO2/c1-4-13(2)25-20-17(21)10-14(11-19(20)24-3)9-15(12-23)16-7-5-6-8-18(16)22/h5-11,13H,4H2,1-3H3
InChIKeyINZITZAAMLWRSN-UHFFFAOYSA-N
XLogP6.35
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 3366719
3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3969045
3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4588218
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2201271
2-[2-chloro-4-[2-(2-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]acetic acid
CID 3445241
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126376917
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726
N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
CID 5123972
(E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 40989931
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4038802
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126223192

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile (CID 4276281) is 3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile is CCC(C)Oc1c(Br)cc(C=C(C#N)c2ccccc2Cl)cc1OC.
What is the InChIKey of 3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is INZITZAAMLWRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClNO2/c1-4-13(2)25-20-17(21)10-14(11-19(20)24-3)9-15(12-23)16-7-5-6-8-18(16)22/h5-11,13H,4H2,1-3H3.
What are the key properties of 3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile?
3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 420.73 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 4276281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).