7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene

C27H26O3 — CID 3079008

IUPAC7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene
SMILESC=CCOc1ccc(C2=C(c3ccccc3)C(C)(C)Oc3cc(OC)ccc32)cc1
InChIInChI=1S/C27H26O3/c1-5-17-29-21-13-11-19(12-14-21)25-23-16-15-22(28-4)18-24(23)30-27(2,3)26(25)20-9-7-6-8-10-20/h5-16,18H,1,17H2,2-4H3
InChIKeyDMQBARJBKYJCSC-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.39
Rot. Bonds6

About 7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene

7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene (PubChem CID 3079008) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene.

Molecular Properties

Compound Name7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene
PubChem CID3079008
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene
SMILESC=CCOc1ccc(C2=C(c3ccccc3)C(C)(C)Oc3cc(OC)ccc32)cc1
InChIInChI=1S/C27H26O3/c1-5-17-29-21-13-11-19(12-14-21)25-23-16-15-22(28-4)18-24(23)30-27(2,3)26(25)20-9-7-6-8-10-20/h5-16,18H,1,17H2,2-4H3
InChIKeyDMQBARJBKYJCSC-UHFFFAOYSA-N
XLogP6.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene?
The IUPAC name of 7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene (CID 3079008) is 7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene.
What is the SMILES notation for 7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene?
The canonical SMILES for 7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene is C=CCOc1ccc(C2=C(c3ccccc3)C(C)(C)Oc3cc(OC)ccc32)cc1.
What is the InChIKey of 7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene?
The InChIKey is DMQBARJBKYJCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-5-17-29-21-13-11-19(12-14-21)25-23-16-15-22(28-4)18-24(23)30-27(2,3)26(25)20-9-7-6-8-10-20/h5-16,18H,1,17H2,2-4H3.
What are the key properties of 7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene?
7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene has a molecular weight of 398.50 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)chromene is sourced from PubChem (CID 3079008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).