cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate

C31H24O5 — CID 15539229

IUPACcyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
SMILESCC(=O)Oc1c(C(=O)OC2CC2)c2c(c3ccccc13)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C31H24O5/c1-20(32)34-29-25-15-9-8-14-24(25)28-26(27(29)30(33)35-23-16-17-23)18-19-31(36-28,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,18-19,23H,16-17H2,1H3
InChIKeyKKHXLUNCCAFHFB-UHFFFAOYSA-N
MW476.53 g/mol
LogP6.43
Rot. Bonds5

About cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate

cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate (PubChem CID 15539229) has the molecular formula C31H24O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namecyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
PubChem CID15539229
Molecular FormulaC31H24O5
Molecular Weight476.53 g/mol
Exact Mass476.16
IUPAC Namecyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
SMILESCC(=O)Oc1c(C(=O)OC2CC2)c2c(c3ccccc13)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C31H24O5/c1-20(32)34-29-25-15-9-8-14-24(25)28-26(27(29)30(33)35-23-16-17-23)18-19-31(36-28,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,18-19,23H,16-17H2,1H3
InChIKeyKKHXLUNCCAFHFB-UHFFFAOYSA-N
XLogP6.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The IUPAC name of cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate (CID 15539229) is cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate is CC(=O)Oc1c(C(=O)OC2CC2)c2c(c3ccccc13)OC(c1ccccc1)(c1ccccc1)C=C2.
What is the InChIKey of cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The InChIKey is KKHXLUNCCAFHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O5/c1-20(32)34-29-25-15-9-8-14-24(25)28-26(27(29)30(33)35-23-16-17-23)18-19-31(36-28,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,18-19,23H,16-17H2,1H3.
What are the key properties of cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate?
cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 15539229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).