[4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate

C54H38O8 — CID 164766803

About [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate

[4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate (PubChem CID 164766803) has the molecular formula C54H38O8 and a molecular weight of 814.89 g/mol. Its IUPAC name is [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate
• PubChem CID: 164766803
• Molecular Formula: C54H38O8
• Molecular Weight: 814.89 g/mol
• Exact Mass: 814.26
• IUPAC Name: [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(C(=O)/C=C\c3ccc4ccccc4c3-c3c(/C=C\C(=O)c4ccc(OC(=O)c5ccc(OC)cc5)cc4)ccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C54H38O8/c1-59-43-25-19-41(20-26-43)53(57)61-45-29-15-37(16-30-45)49(55)33-23-39-13-11-35-7-3-5-9-47(35)51(39)52-40(14-12-36-8-4-6-10-48(36)52)24-34-50(56)38-17-31-46(32-18-38)62-54(58)42-21-27-44(60-2)28-22-42/h3-34H,1-2H3/b33-23-,34-24-
• InChIKey: DXTDRWRIOXEIPC-DQWRGTGXSA-N
• XLogP: 11.91
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.89
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate (CID 164766803) is [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(=O)/C=C\c3ccc4ccccc4c3-c3c(/C=C\C(=O)c4ccc(OC(=O)c5ccc(OC)cc5)cc4)ccc4ccccc34)cc2)cc1.

What is the InChIKey of [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate?

The InChIKey is DXTDRWRIOXEIPC-DQWRGTGXSA-N. The full InChI is InChI=1S/C54H38O8/c1-59-43-25-19-41(20-26-43)53(57)61-45-29-15-37(16-30-45)49(55)33-23-39-13-11-35-7-3-5-9-47(35)51(39)52-40(14-12-36-8-4-6-10-48(36)52)24-34-50(56)38-17-31-46(32-18-38)62-54(58)42-21-27-44(60-2)28-22-42/h3-34H,1-2H3/b33-23-,34-24-.

What are the key properties of [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate?

[4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate has a molecular weight of 814.89 g/mol, XLogP of 11.91, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 164766803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).