(E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one

C23H17ClO3 — CID 2175959

IUPAC(E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C(/O)c1ccccc1)[C@@H]1c2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H17ClO3/c1-14(25)21(23(26)15-7-3-2-4-8-15)22-17-9-5-6-10-19(17)27-20-12-11-16(24)13-18(20)22/h2-13,22,26H,1H3/b23-21-/t22-/m1/s1
InChIKeyAYMPJVIYGKVHLJ-RKKARLDVSA-N
MW376.84 g/mol
LogP6.14
Rot. Bonds3

About (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one

(E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one (PubChem CID 2175959) has the molecular formula C23H17ClO3 and a molecular weight of 376.84 g/mol. Its IUPAC name is (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one
PubChem CID2175959
Molecular FormulaC23H17ClO3
Molecular Weight376.84 g/mol
Exact Mass376.09
IUPAC Name(E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C(/O)c1ccccc1)[C@@H]1c2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H17ClO3/c1-14(25)21(23(26)15-7-3-2-4-8-15)22-17-9-5-6-10-19(17)27-20-12-11-16(24)13-18(20)22/h2-13,22,26H,1H3/b23-21-/t22-/m1/s1
InChIKeyAYMPJVIYGKVHLJ-RKKARLDVSA-N
XLogP6.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one (CID 2175959) is (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one is CC(=O)/C(=C(/O)c1ccccc1)[C@@H]1c2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one?
The InChIKey is AYMPJVIYGKVHLJ-RKKARLDVSA-N. The full InChI is InChI=1S/C23H17ClO3/c1-14(25)21(23(26)15-7-3-2-4-8-15)22-17-9-5-6-10-19(17)27-20-12-11-16(24)13-18(20)22/h2-13,22,26H,1H3/b23-21-/t22-/m1/s1.
What are the key properties of (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one?
(E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one has a molecular weight of 376.84 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 2175959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).