(E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione

C27H26O4 — CID 123400181

IUPAC(E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione
SMILESCC(=O)C(C)C(=O)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H26O4/c1-20(21(2)28)25(29)15-13-22-14-16-26(30-18-23-9-5-3-6-10-23)27(17-22)31-19-24-11-7-4-8-12-24/h3-17,20H,18-19H2,1-2H3/b15-13+
InChIKeyZMLCMPLFBKNTOD-FYWRMAATSA-N
MW414.50 g/mol
LogP5.65
Rot. Bonds10

About (E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione

(E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione (PubChem CID 123400181) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is (E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione
PubChem CID123400181
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name(E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione
SMILESCC(=O)C(C)C(=O)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H26O4/c1-20(21(2)28)25(29)15-13-22-14-16-26(30-18-23-9-5-3-6-10-23)27(17-22)31-19-24-11-7-4-8-12-24/h3-17,20H,18-19H2,1-2H3/b15-13+
InChIKeyZMLCMPLFBKNTOD-FYWRMAATSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
N-[4-(3-methoxy-4-phenylmethoxyphenyl)but-3-en-2-ylidene]hydroxylamine
CID 739210
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534978
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one
CID 101023378
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
(E)-3-(4-hydroxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 89404903
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione?
The IUPAC name of (E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione (CID 123400181) is (E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione.
What is the SMILES notation for (E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione?
The canonical SMILES for (E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione is CC(=O)C(C)C(=O)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of (E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione?
The InChIKey is ZMLCMPLFBKNTOD-FYWRMAATSA-N. The full InChI is InChI=1S/C27H26O4/c1-20(21(2)28)25(29)15-13-22-14-16-26(30-18-23-9-5-3-6-10-23)27(17-22)31-19-24-11-7-4-8-12-24/h3-17,20H,18-19H2,1-2H3/b15-13+.
What are the key properties of (E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione?
(E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione has a molecular weight of 414.50 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione is sourced from PubChem (CID 123400181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).