(E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal

C21H14O2 — CID 2468362

IUPAC(E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal
SMILESO=C/C=C/c1c(-c2ccccc2)cc2oc3ccccc3cc1-2
InChIInChI=1S/C21H14O2/c22-12-6-10-17-18(15-7-2-1-3-8-15)14-21-19(17)13-16-9-4-5-11-20(16)23-21/h1-14H/b10-6+
InChIKeyZPHNFGLRMQBLDA-UXBLZVDNSA-N
MW298.34 g/mol
LogP5.42
Rot. Bonds3

About (E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal

(E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal (PubChem CID 2468362) has the molecular formula C21H14O2 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal
PubChem CID2468362
Molecular FormulaC21H14O2
Molecular Weight298.34 g/mol
Exact Mass298.10
IUPAC Name(E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal
SMILESO=C/C=C/c1c(-c2ccccc2)cc2oc3ccccc3cc1-2
InChIInChI=1S/C21H14O2/c22-12-6-10-17-18(15-7-2-1-3-8-15)14-21-19(17)13-16-9-4-5-11-20(16)23-21/h1-14H/b10-6+
InChIKeyZPHNFGLRMQBLDA-UXBLZVDNSA-N
XLogP5.42
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.34
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal?
The IUPAC name of (E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal (CID 2468362) is (E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal?
The canonical SMILES for (E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal is O=C/C=C/c1c(-c2ccccc2)cc2oc3ccccc3cc1-2.
What is the InChIKey of (E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal?
The InChIKey is ZPHNFGLRMQBLDA-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H14O2/c22-12-6-10-17-18(15-7-2-1-3-8-15)14-21-19(17)13-16-9-4-5-11-20(16)23-21/h1-14H/b10-6+.
What are the key properties of (E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal?
(E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal has a molecular weight of 298.34 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-phenylcyclopenta[b]chromen-1-yl)prop-2-enal is sourced from PubChem (CID 2468362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).