(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide

C23H21NO6 — CID 177379694

IUPAC(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)ccc1O
InChIInChI=1S/C23H21NO6/c1-30-22-14-18(8-12-21(22)27)7-11-20(26)15-19(25)10-6-16-2-4-17(5-3-16)9-13-23(28)24-29/h2-14,27,29H,15H2,1H3,(H,24,28)/b10-6+,11-7+,13-9+
InChIKeyVNSNXSBINKRROS-KZHHGSSRSA-N
MW407.42 g/mol
LogP3.17
Rot. Bonds9

About (E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide (PubChem CID 177379694) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
PubChem CID177379694
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)ccc1O
InChIInChI=1S/C23H21NO6/c1-30-22-14-18(8-12-21(22)27)7-11-20(26)15-19(25)10-6-16-2-4-17(5-3-16)9-13-23(28)24-29/h2-14,27,29H,15H2,1H3,(H,24,28)/b10-6+,11-7+,13-9+
InChIKeyVNSNXSBINKRROS-KZHHGSSRSA-N
XLogP3.17
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
CID 174827534
CID 174827534
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
(1E,6E)-1-(3-fluoro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551811
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one
CID 137179154

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide (CID 177379694) is (E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)ccc1O.
What is the InChIKey of (E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide?
The InChIKey is VNSNXSBINKRROS-KZHHGSSRSA-N. The full InChI is InChI=1S/C23H21NO6/c1-30-22-14-18(8-12-21(22)27)7-11-20(26)15-19(25)10-6-16-2-4-17(5-3-16)9-13-23(28)24-29/h2-14,27,29H,15H2,1H3,(H,24,28)/b10-6+,11-7+,13-9+.
What are the key properties of (E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide has a molecular weight of 407.42 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide is sourced from PubChem (CID 177379694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).