4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C18H17ClN2O2 — CID 14650532

IUPAC4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(Nc2ccc(Cl)cc2)C1O
InChIInChI=1S/C18H17ClN2O2/c1-18(2)17(22)16(21-13-6-4-12(19)5-7-13)14-9-11(10-20)3-8-15(14)23-18/h3-9,16-17,21-22H,1-2H3
InChIKeyCTSKGNMHCOWQTA-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.90
Rot. Bonds2

About 4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14650532) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID14650532
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(Nc2ccc(Cl)cc2)C1O
InChIInChI=1S/C18H17ClN2O2/c1-18(2)17(22)16(21-13-6-4-12(19)5-7-13)14-9-11(10-20)3-8-15(14)23-18/h3-9,16-17,21-22H,1-2H3
InChIKeyCTSKGNMHCOWQTA-UHFFFAOYSA-N
XLogP3.90
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 14650532) is 4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(Nc2ccc(Cl)cc2)C1O.
What is the InChIKey of 4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is CTSKGNMHCOWQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-18(2)17(22)16(21-13-6-4-12(19)5-7-13)14-9-11(10-20)3-8-15(14)23-18/h3-9,16-17,21-22H,1-2H3.
What are the key properties of 4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 328.80 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14650532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).