7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile

C20H17ClN2O4 — CID 143915865

IUPAC7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile
SMILESC[C@](O)(COc1ccc(C#N)cc1)C(=O)CC1=CC=C(C#N)C(Cl)C(O)=C1
InChIInChI=1S/C20H17ClN2O4/c1-20(26,12-27-16-6-3-13(10-22)4-7-16)18(25)9-14-2-5-15(11-23)19(21)17(24)8-14/h2-8,19,24,26H,9,12H2,1H3/t19?,20-/m0/s1
InChIKeyANWGVHFLFIKYQX-ANYOKISRSA-N
MW384.82 g/mol
LogP3.09
Rot. Bonds6

About 7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile

7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 143915865) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID143915865
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile
SMILESC[C@](O)(COc1ccc(C#N)cc1)C(=O)CC1=CC=C(C#N)C(Cl)C(O)=C1
InChIInChI=1S/C20H17ClN2O4/c1-20(26,12-27-16-6-3-13(10-22)4-7-16)18(25)9-14-2-5-15(11-23)19(21)17(24)8-14/h2-8,19,24,26H,9,12H2,1H3/t19?,20-/m0/s1
InChIKeyANWGVHFLFIKYQX-ANYOKISRSA-N
XLogP3.09
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile
CID 121248303
(2S)-N-(4-cyanophenyl)-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
CID 142885777
(4-cyanophenyl) propanoate
CID 643285
4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
CID 58234227
(2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid
CID 70837094
(2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid
CID 163425730
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
4-hydroxybenzonitrile;4-prop-2-enoxybenzoic acid
CID 175377266
(4-cyanophenyl) 2-(4-ethylphenyl)acetate
CID 175960528
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile (CID 143915865) is 7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile is C[C@](O)(COc1ccc(C#N)cc1)C(=O)CC1=CC=C(C#N)C(Cl)C(O)=C1.
What is the InChIKey of 7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is ANWGVHFLFIKYQX-ANYOKISRSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-20(26,12-27-16-6-3-13(10-22)4-7-16)18(25)9-14-2-5-15(11-23)19(21)17(24)8-14/h2-8,19,24,26H,9,12H2,1H3/t19?,20-/m0/s1.
What are the key properties of 7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile?
7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 384.82 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 143915865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).