1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C25H29NO5 — CID 68552499

IUPAC1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OCOC)c1
InChIInChI=1S/C25H29NO5/c1-4-26(5-2)21-11-9-20(25(16-21)31-18-30-3)10-15-24(29)17-23(28)14-8-19-6-12-22(27)13-7-19/h6-16,27H,4-5,17-18H2,1-3H3
InChIKeyVERJNQNFDMVHQD-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.48
Rot. Bonds12

About 1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68552499) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68552499
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OCOC)c1
InChIInChI=1S/C25H29NO5/c1-4-26(5-2)21-11-9-20(25(16-21)31-18-30-3)10-15-24(29)17-23(28)14-8-19-6-12-22(27)13-7-19/h6-16,27H,4-5,17-18H2,1-3H3
InChIKeyVERJNQNFDMVHQD-UHFFFAOYSA-N
XLogP4.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68552499) is 1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is CCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OCOC)c1.
What is the InChIKey of 1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is VERJNQNFDMVHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-26(5-2)21-11-9-20(25(16-21)31-18-30-3)10-15-24(29)17-23(28)14-8-19-6-12-22(27)13-7-19/h6-16,27H,4-5,17-18H2,1-3H3.
What are the key properties of 1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 423.51 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68552499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).