7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol

C34H34O6 — CID 159424302

IUPAC7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol
SMILESO=CC1CCc2ccc(OCc3ccccc3)cc2O1.OCC1CCc2ccc(OCc3ccccc3)cc2O1
InChIInChI=1S/C17H18O3.C17H16O3/c2*18-11-16-9-7-14-6-8-15(10-17(14)20-16)19-12-13-4-2-1-3-5-13/h1-6,8,10,16,18H,7,9,11-12H2;1-6,8,10-11,16H,7,9,12H2
InChIKeyLQDQIGAIBIQFNV-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.11
Rot. Bonds8

About 7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol

7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol (PubChem CID 159424302) has the molecular formula C34H34O6 and a molecular weight of 538.64 g/mol. Its IUPAC name is 7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol.

Molecular Properties

Compound Name7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol
PubChem CID159424302
Molecular FormulaC34H34O6
Molecular Weight538.64 g/mol
Exact Mass538.24
IUPAC Name7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol
SMILESO=CC1CCc2ccc(OCc3ccccc3)cc2O1.OCC1CCc2ccc(OCc3ccccc3)cc2O1
InChIInChI=1S/C17H18O3.C17H16O3/c2*18-11-16-9-7-14-6-8-15(10-17(14)20-16)19-12-13-4-2-1-3-5-13/h1-6,8,10,16,18H,7,9,11-12H2;1-6,8,10-11,16H,7,9,12H2
InChIKeyLQDQIGAIBIQFNV-UHFFFAOYSA-N
XLogP6.11
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol?
The IUPAC name of 7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol (CID 159424302) is 7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol.
What is the SMILES notation for 7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol?
The canonical SMILES for 7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol is O=CC1CCc2ccc(OCc3ccccc3)cc2O1.OCC1CCc2ccc(OCc3ccccc3)cc2O1.
What is the InChIKey of 7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol?
The InChIKey is LQDQIGAIBIQFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3.C17H16O3/c2*18-11-16-9-7-14-6-8-15(10-17(14)20-16)19-12-13-4-2-1-3-5-13/h1-6,8,10,16,18H,7,9,11-12H2;1-6,8,10-11,16H,7,9,12H2.
What are the key properties of 7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol?
7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol has a molecular weight of 538.64 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol is sourced from PubChem (CID 159424302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).