(1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C31H26O7 — CID 87445570

IUPAC(1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OCc3c(O)ccc4ccccc34)c2)ccc1O
InChIInChI=1S/C31H26O7/c1-37-30-16-20(8-13-28(30)35)6-11-23(32)18-24(33)12-7-21-9-14-29(36)31(17-21)38-19-26-25-5-3-2-4-22(25)10-15-27(26)34/h2-17,34-36H,18-19H2,1H3/b11-6+,12-7+
InChIKeyIEWCUUANJNINSV-GNXRPPCSSA-N
MW510.54 g/mol
LogP5.80
Rot. Bonds10

About (1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 87445570) has the molecular formula C31H26O7 and a molecular weight of 510.54 g/mol. Its IUPAC name is (1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID87445570
Molecular FormulaC31H26O7
Molecular Weight510.54 g/mol
Exact Mass510.17
IUPAC Name(1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OCc3c(O)ccc4ccccc34)c2)ccc1O
InChIInChI=1S/C31H26O7/c1-37-30-16-20(8-13-28(30)35)6-11-23(32)18-24(33)12-7-21-9-14-29(36)31(17-21)38-19-26-25-5-3-2-4-22(25)10-15-27(26)34/h2-17,34-36H,18-19H2,1H3/b11-6+,12-7+
InChIKeyIEWCUUANJNINSV-GNXRPPCSSA-N
XLogP5.80
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione with MolForge

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Related Compounds

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)-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
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
1-[4-hydroxy-3-(methoxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67388142
CID 174827534
CID 174827534
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene
CID 174609796
1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione
CID 68555102
(1E,6E)-1-[3-(hydrazinylmethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 87599545

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (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) is (1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OCc3c(O)ccc4ccccc34)c2)ccc1O.
What is the InChIKey of (1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is IEWCUUANJNINSV-GNXRPPCSSA-N. The full InChI is InChI=1S/C31H26O7/c1-37-30-16-20(8-13-28(30)35)6-11-23(32)18-24(33)12-7-21-9-14-29(36)31(17-21)38-19-26-25-5-3-2-4-22(25)10-15-27(26)34/h2-17,34-36H,18-19H2,1H3/b11-6+,12-7+.
What are the key properties of (1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 510.54 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 87445570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).