(2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene

C27H27ClO2 — CID 139090498

IUPAC(2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene
SMILESCCO[C@@]1(c2ccccc2)C=C(c2ccc(Cl)cc2)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C27H27ClO2/c1-5-29-27(20-9-7-6-8-10-20)18-24(19-11-14-22(28)15-12-19)23-17-21(26(2,3)4)13-16-25(23)30-27/h6-18H,5H2,1-4H3/t27-/m0/s1
InChIKeyPKXOQINCEDFZRG-MHZLTWQESA-N
MW418.96 g/mol
LogP7.35
Rot. Bonds4

About (2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene

(2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene (PubChem CID 139090498) has the molecular formula C27H27ClO2 and a molecular weight of 418.96 g/mol. Its IUPAC name is (2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene.

Molecular Properties

Compound Name(2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene
PubChem CID139090498
Molecular FormulaC27H27ClO2
Molecular Weight418.96 g/mol
Exact Mass418.17
IUPAC Name(2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene
SMILESCCO[C@@]1(c2ccccc2)C=C(c2ccc(Cl)cc2)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C27H27ClO2/c1-5-29-27(20-9-7-6-8-10-20)18-24(19-11-14-22(28)15-12-19)23-17-21(26(2,3)4)13-16-25(23)30-27/h6-18H,5H2,1-4H3/t27-/m0/s1
InChIKeyPKXOQINCEDFZRG-MHZLTWQESA-N
XLogP7.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.96
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene?
The IUPAC name of (2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene (CID 139090498) is (2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene.
What is the SMILES notation for (2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene?
The canonical SMILES for (2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene is CCO[C@@]1(c2ccccc2)C=C(c2ccc(Cl)cc2)c2cc(C(C)(C)C)ccc2O1.
What is the InChIKey of (2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene?
The InChIKey is PKXOQINCEDFZRG-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27ClO2/c1-5-29-27(20-9-7-6-8-10-20)18-24(19-11-14-22(28)15-12-19)23-17-21(26(2,3)4)13-16-25(23)30-27/h6-18H,5H2,1-4H3/t27-/m0/s1.
What are the key properties of (2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene?
(2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene has a molecular weight of 418.96 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-tert-butyl-4-(4-chlorophenyl)-2-ethoxy-2-phenylchromene is sourced from PubChem (CID 139090498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).