(2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid

C14H13ClO3 — CID 67107502

IUPAC(2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid
SMILESO=C(O)/C=C1\CC2(CCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C14H13ClO3/c15-10-2-3-12-11(7-10)9(6-13(16)17)8-14(18-12)4-1-5-14/h2-3,6-7H,1,4-5,8H2,(H,16,17)/b9-6+
InChIKeyBHVKOEQZDGEXTH-RMKNXTFCSA-N
MW264.71 g/mol
LogP3.51
Rot. Bonds1

About (2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid

(2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid (PubChem CID 67107502) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is (2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid
PubChem CID67107502
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Name(2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid
SMILESO=C(O)/C=C1\CC2(CCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C14H13ClO3/c15-10-2-3-12-11(7-10)9(6-13(16)17)8-14(18-12)4-1-5-14/h2-3,6-7H,1,4-5,8H2,(H,16,17)/b9-6+
InChIKeyBHVKOEQZDGEXTH-RMKNXTFCSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid?
The IUPAC name of (2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid (CID 67107502) is (2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid is O=C(O)/C=C1\CC2(CCC2)Oc2ccc(Cl)cc21.
What is the InChIKey of (2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid?
The InChIKey is BHVKOEQZDGEXTH-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H13ClO3/c15-10-2-3-12-11(7-10)9(6-13(16)17)8-14(18-12)4-1-5-14/h2-3,6-7H,1,4-5,8H2,(H,16,17)/b9-6+.
What are the key properties of (2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid?
(2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid has a molecular weight of 264.71 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid is sourced from PubChem (CID 67107502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).