(3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene

C28H32O2 — CID 21310038

IUPAC(3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene
SMILESCCCCCCc1ccc([C@@H]2c3ccc(OC)cc3OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C28H32O2/c1-3-4-5-7-10-21-13-15-23(16-14-21)28-25-18-17-24(29-2)19-27(25)30-20-26(28)22-11-8-6-9-12-22/h6,8-9,11-19,26,28H,3-5,7,10,20H2,1-2H3/t26-,28-/m1/s1
InChIKeyMCIHEPCBWPDXTP-IXCJQBJRSA-N
MW400.56 g/mol
LogP7.13
Rot. Bonds8

About (3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene

(3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene (PubChem CID 21310038) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene
PubChem CID21310038
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Name(3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene
SMILESCCCCCCc1ccc([C@@H]2c3ccc(OC)cc3OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C28H32O2/c1-3-4-5-7-10-21-13-15-23(16-14-21)28-25-18-17-24(29-2)19-27(25)30-20-26(28)22-11-8-6-9-12-22/h6,8-9,11-19,26,28H,3-5,7,10,20H2,1-2H3/t26-,28-/m1/s1
InChIKeyMCIHEPCBWPDXTP-IXCJQBJRSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene?
The IUPAC name of (3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene (CID 21310038) is (3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene?
The canonical SMILES for (3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene is CCCCCCc1ccc([C@@H]2c3ccc(OC)cc3OC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene?
The InChIKey is MCIHEPCBWPDXTP-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H32O2/c1-3-4-5-7-10-21-13-15-23(16-14-21)28-25-18-17-24(29-2)19-27(25)30-20-26(28)22-11-8-6-9-12-22/h6,8-9,11-19,26,28H,3-5,7,10,20H2,1-2H3/t26-,28-/m1/s1.
What are the key properties of (3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene?
(3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene has a molecular weight of 400.56 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 21310038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).