(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one

C30H42O6 — CID 70017849

IUPAC(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCC(C)Oc1ccc(OC(C)C)c(/C=C/C(=O)c2c(OC(C)C)ccc(OC(C)C)c2OC(C)C)c1
InChIInChI=1S/C30H42O6/c1-18(2)32-24-12-14-26(33-19(3)4)23(17-24)11-13-25(31)29-27(34-20(5)6)15-16-28(35-21(7)8)30(29)36-22(9)10/h11-22H,1-10H3/b13-11+
InChIKeyNCKICGMAJKCKGW-ACCUITESSA-N
MW498.66 g/mol
LogP7.52
Rot. Bonds13

About (E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one

(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one (PubChem CID 70017849) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one
PubChem CID70017849
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCC(C)Oc1ccc(OC(C)C)c(/C=C/C(=O)c2c(OC(C)C)ccc(OC(C)C)c2OC(C)C)c1
InChIInChI=1S/C30H42O6/c1-18(2)32-24-12-14-26(33-19(3)4)23(17-24)11-13-25(31)29-27(34-20(5)6)15-16-28(35-21(7)8)30(29)36-22(9)10/h11-22H,1-10H3/b13-11+
InChIKeyNCKICGMAJKCKGW-ACCUITESSA-N
XLogP7.52
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one
CID 70289791
3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
CID 70018943
3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid
CID 70019148
(E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride
CID 102538031
3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one
CID 91579414
2,5-di(propan-2-yloxy)phenol
CID 57426094
1-(2,5-dimethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822632
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54513163
1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54156856
3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one
CID 57251654
(E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 147816382

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one (CID 70017849) is (E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one is CC(C)Oc1ccc(OC(C)C)c(/C=C/C(=O)c2c(OC(C)C)ccc(OC(C)C)c2OC(C)C)c1.
What is the InChIKey of (E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one?
The InChIKey is NCKICGMAJKCKGW-ACCUITESSA-N. The full InChI is InChI=1S/C30H42O6/c1-18(2)32-24-12-14-26(33-19(3)4)23(17-24)11-13-25(31)29-27(34-20(5)6)15-16-28(35-21(7)8)30(29)36-22(9)10/h11-22H,1-10H3/b13-11+.
What are the key properties of (E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one?
(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 498.66 g/mol, XLogP of 7.52, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 70017849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).