(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one

C33H44N2O7 — CID 127035896

IUPAC(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(OCCCN3CCOCC3)c(OC)c2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C33H44N2O7/c1-37-32-25-27(7-11-30(32)41-19-3-13-34-15-21-39-22-16-34)5-9-29(36)10-6-28-8-12-31(33(26-28)38-2)42-20-4-14-35-17-23-40-24-18-35/h5-12,25-26H,3-4,13-24H2,1-2H3/b9-5+,10-6+
InChIKeyGGZHALCGOJLZJJ-NXZHAISVSA-N
MW580.72 g/mol
LogP4.20
Rot. Bonds16

About (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one

(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one (PubChem CID 127035896) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
PubChem CID127035896
Molecular FormulaC33H44N2O7
Molecular Weight580.72 g/mol
Exact Mass580.31
IUPAC Name(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(OCCCN3CCOCC3)c(OC)c2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C33H44N2O7/c1-37-32-25-27(7-11-30(32)41-19-3-13-34-15-21-39-22-16-34)5-9-29(36)10-6-28-8-12-31(33(26-28)38-2)42-20-4-14-35-17-23-40-24-18-35/h5-12,25-26H,3-4,13-24H2,1-2H3/b9-5+,10-6+
InChIKeyGGZHALCGOJLZJJ-NXZHAISVSA-N
XLogP4.20
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]morpholine
CID 58923296
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 153255337
(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
CID 127034968
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]prop-2-enamide
CID 84560023
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]urea
CID 168532539
2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 22687284

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one (CID 127035896) is (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2ccc(OCCCN3CCOCC3)c(OC)c2)ccc1OCCCN1CCOCC1.
What is the InChIKey of (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one?
The InChIKey is GGZHALCGOJLZJJ-NXZHAISVSA-N. The full InChI is InChI=1S/C33H44N2O7/c1-37-32-25-27(7-11-30(32)41-19-3-13-34-15-21-39-22-16-34)5-9-29(36)10-6-28-8-12-31(33(26-28)38-2)42-20-4-14-35-17-23-40-24-18-35/h5-12,25-26H,3-4,13-24H2,1-2H3/b9-5+,10-6+.
What are the key properties of (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one has a molecular weight of 580.72 g/mol, XLogP of 4.20, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 127035896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).