benzhydryl 3H-benzo[f]chromene-1-carboxylate

C27H20O3 — CID 160665485

IUPACbenzhydryl 3H-benzo[f]chromene-1-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=CCOc2ccc3ccccc3c21
InChIInChI=1S/C27H20O3/c28-27(30-26(20-10-3-1-4-11-20)21-12-5-2-6-13-21)23-17-18-29-24-16-15-19-9-7-8-14-22(19)25(23)24/h1-17,26H,18H2
InChIKeyRMFXARXSWNKIPR-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.95
Rot. Bonds4

About benzhydryl 3H-benzo[f]chromene-1-carboxylate

benzhydryl 3H-benzo[f]chromene-1-carboxylate (PubChem CID 160665485) has the molecular formula C27H20O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is benzhydryl 3H-benzo[f]chromene-1-carboxylate.

Molecular Properties

Compound Namebenzhydryl 3H-benzo[f]chromene-1-carboxylate
PubChem CID160665485
Molecular FormulaC27H20O3
Molecular Weight392.45 g/mol
Exact Mass392.14
IUPAC Namebenzhydryl 3H-benzo[f]chromene-1-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=CCOc2ccc3ccccc3c21
InChIInChI=1S/C27H20O3/c28-27(30-26(20-10-3-1-4-11-20)21-12-5-2-6-13-21)23-17-18-29-24-16-15-19-9-7-8-14-22(19)25(23)24/h1-17,26H,18H2
InChIKeyRMFXARXSWNKIPR-UHFFFAOYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 3H-benzo[f]chromene-1-carboxylate?
The IUPAC name of benzhydryl 3H-benzo[f]chromene-1-carboxylate (CID 160665485) is benzhydryl 3H-benzo[f]chromene-1-carboxylate.
What is the SMILES notation for benzhydryl 3H-benzo[f]chromene-1-carboxylate?
The canonical SMILES for benzhydryl 3H-benzo[f]chromene-1-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=CCOc2ccc3ccccc3c21.
What is the InChIKey of benzhydryl 3H-benzo[f]chromene-1-carboxylate?
The InChIKey is RMFXARXSWNKIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O3/c28-27(30-26(20-10-3-1-4-11-20)21-12-5-2-6-13-21)23-17-18-29-24-16-15-19-9-7-8-14-22(19)25(23)24/h1-17,26H,18H2.
What are the key properties of benzhydryl 3H-benzo[f]chromene-1-carboxylate?
benzhydryl 3H-benzo[f]chromene-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3H-benzo[f]chromene-1-carboxylate is sourced from PubChem (CID 160665485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).