[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate

C49H44O10 — CID 122184078

IUPAC[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@@H](C)C(=O)Oc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(OC(=O)[C@H](C)c5ccc6cc(OC)ccc6c5)c(OC)c4)cc3OC)ccc2c1
InChIInChI=1S/C49H44O10/c1-30(34-11-13-38-27-42(54-3)19-15-36(38)25-34)48(52)58-44-21-9-32(23-46(44)56-5)7-17-40(50)29-41(51)18-8-33-10-22-45(47(24-33)57-6)59-49(53)31(2)35-12-14-39-28-43(55-4)20-16-37(39)26-35/h7-28,30-31H,29H2,1-6H3/b17-7+,18-8+/t30-,31-/m1/s1
InChIKeyGMQYVGVNZGGUFG-ONZKXXOASA-N
MW792.88 g/mol
LogP9.70
Rot. Bonds16

About [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate

[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 122184078) has the molecular formula C49H44O10 and a molecular weight of 792.88 g/mol. Its IUPAC name is [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID122184078
Molecular FormulaC49H44O10
Molecular Weight792.88 g/mol
Exact Mass792.29
IUPAC Name[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@@H](C)C(=O)Oc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(OC(=O)[C@H](C)c5ccc6cc(OC)ccc6c5)c(OC)c4)cc3OC)ccc2c1
InChIInChI=1S/C49H44O10/c1-30(34-11-13-38-27-42(54-3)19-15-36(38)25-34)48(52)58-44-21-9-32(23-46(44)56-5)7-17-40(50)29-41(51)18-8-33-10-22-45(47(24-33)57-6)59-49(53)31(2)35-12-14-39-28-43(55-4)20-16-37(39)26-35/h7-28,30-31H,29H2,1-6H3/b17-7+,18-8+/t30-,31-/m1/s1
InChIKeyGMQYVGVNZGGUFG-ONZKXXOASA-N
XLogP9.70
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.88
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 122184078) is [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@@H](C)C(=O)Oc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(OC(=O)[C@H](C)c5ccc6cc(OC)ccc6c5)c(OC)c4)cc3OC)ccc2c1.
What is the InChIKey of [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is GMQYVGVNZGGUFG-ONZKXXOASA-N. The full InChI is InChI=1S/C49H44O10/c1-30(34-11-13-38-27-42(54-3)19-15-36(38)25-34)48(52)58-44-21-9-32(23-46(44)56-5)7-17-40(50)29-41(51)18-8-33-10-22-45(47(24-33)57-6)59-49(53)31(2)35-12-14-39-28-43(55-4)20-16-37(39)26-35/h7-28,30-31H,29H2,1-6H3/b17-7+,18-8+/t30-,31-/m1/s1.
What are the key properties of [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 792.88 g/mol, XLogP of 9.70, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 122184078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).