(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene

C35H29ClO6 — CID 174609796

IUPAC(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.Clc1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H20O6.C14H9Cl/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h3-12,24-25H,13H2,1-2H3;1-9H/b7-3+,8-4+;
InChIKeyPHBYBZVYGNTFNO-UQXJJJGTSA-N
MW581.06 g/mol
LogP8.02
Rot. Bonds8

About (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene (PubChem CID 174609796) has the molecular formula C35H29ClO6 and a molecular weight of 581.06 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene
PubChem CID174609796
Molecular FormulaC35H29ClO6
Molecular Weight581.06 g/mol
Exact Mass580.17
IUPAC Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.Clc1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H20O6.C14H9Cl/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h3-12,24-25H,13H2,1-2H3;1-9H/b7-3+,8-4+;
InChIKeyPHBYBZVYGNTFNO-UQXJJJGTSA-N
XLogP8.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.06
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 24789062
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
CID 68815768
(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
CID 174827534
CID 174827534
(1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 87445570

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene?
The IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene (CID 174609796) is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene.
What is the SMILES notation for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene?
The canonical SMILES for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.Clc1cccc2cc3ccccc3cc12.
What is the InChIKey of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene?
The InChIKey is PHBYBZVYGNTFNO-UQXJJJGTSA-N. The full InChI is InChI=1S/C21H20O6.C14H9Cl/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h3-12,24-25H,13H2,1-2H3;1-9H/b7-3+,8-4+;.
What are the key properties of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene?
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene has a molecular weight of 581.06 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene is sourced from PubChem (CID 174609796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).