ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate

C33H28O2S — CID 171989935

IUPACethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2ccccc2c1/C(=C\c1ccccc1)CCSc1ccc2ccccc2c1
InChIInChI=1S/C33H28O2S/c1-2-35-33(34)31-19-17-26-13-8-9-15-30(26)32(31)28(22-24-10-4-3-5-11-24)20-21-36-29-18-16-25-12-6-7-14-27(25)23-29/h3-19,22-23H,2,20-21H2,1H3/b28-22-
InChIKeyHKUGRVQNOZFQTR-SLMZUGIISA-N
MW488.65 g/mol
LogP8.89
Rot. Bonds8

About ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate

ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate (PubChem CID 171989935) has the molecular formula C33H28O2S and a molecular weight of 488.65 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate
PubChem CID171989935
Molecular FormulaC33H28O2S
Molecular Weight488.65 g/mol
Exact Mass488.18
IUPAC Nameethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2ccccc2c1/C(=C\c1ccccc1)CCSc1ccc2ccccc2c1
InChIInChI=1S/C33H28O2S/c1-2-35-33(34)31-19-17-26-13-8-9-15-30(26)32(31)28(22-24-10-4-3-5-11-24)20-21-36-29-18-16-25-12-6-7-14-27(25)23-29/h3-19,22-23H,2,20-21H2,1H3/b28-22-
InChIKeyHKUGRVQNOZFQTR-SLMZUGIISA-N
XLogP8.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate (CID 171989935) is ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate is CCOC(=O)c1ccc2ccccc2c1/C(=C\c1ccccc1)CCSc1ccc2ccccc2c1.
What is the InChIKey of ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate?
The InChIKey is HKUGRVQNOZFQTR-SLMZUGIISA-N. The full InChI is InChI=1S/C33H28O2S/c1-2-35-33(34)31-19-17-26-13-8-9-15-30(26)32(31)28(22-24-10-4-3-5-11-24)20-21-36-29-18-16-25-12-6-7-14-27(25)23-29/h3-19,22-23H,2,20-21H2,1H3/b28-22-.
What are the key properties of ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate?
ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate has a molecular weight of 488.65 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 171989935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).