2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate

C49H69N3O13 — CID 88850604

IUPAC2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate
SMILESC=CC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)CCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccc(C)cc3)N(C)C)cc2)CC1
InChIInChI=1S/C49H69N3O13/c1-8-43(53)62-30-26-58-35-48(36-59-27-31-63-44(54)9-2,37-60-28-32-64-45(55)10-3)38-61-29-33-65-46(56)20-21-51-22-24-52(25-23-51)42-18-16-41(17-19-42)47(57)49(11-4,50(6)7)34-40-14-12-39(5)13-15-40/h8-10,12-19H,1-3,11,20-38H2,4-7H3
InChIKeyRYWCPVFGLCKCKH-UHFFFAOYSA-N
MW908.10 g/mol
LogP4.43
Rot. Bonds33

About 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate

2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate (PubChem CID 88850604) has the molecular formula C49H69N3O13 and a molecular weight of 908.10 g/mol. Its IUPAC name is 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Name2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate
PubChem CID88850604
Molecular FormulaC49H69N3O13
Molecular Weight908.10 g/mol
Exact Mass907.48
IUPAC Name2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate
SMILESC=CC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)CCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccc(C)cc3)N(C)C)cc2)CC1
InChIInChI=1S/C49H69N3O13/c1-8-43(53)62-30-26-58-35-48(36-59-27-31-63-44(54)9-2,37-60-28-32-64-45(55)10-3)38-61-29-33-65-46(56)20-21-51-22-24-52(25-23-51)42-18-16-41(17-19-42)47(57)49(11-4,50(6)7)34-40-14-12-39(5)13-15-40/h8-10,12-19H,1-3,11,20-38H2,4-7H3
InChIKeyRYWCPVFGLCKCKH-UHFFFAOYSA-N
XLogP4.43
TPSA168.91 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.10
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate?
The IUPAC name of 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate (CID 88850604) is 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate.
What is the SMILES notation for 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate?
The canonical SMILES for 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate is C=CC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)CCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccc(C)cc3)N(C)C)cc2)CC1.
What is the InChIKey of 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate?
The InChIKey is RYWCPVFGLCKCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H69N3O13/c1-8-43(53)62-30-26-58-35-48(36-59-27-31-63-44(54)9-2,37-60-28-32-64-45(55)10-3)38-61-29-33-65-46(56)20-21-51-22-24-52(25-23-51)42-18-16-41(17-19-42)47(57)49(11-4,50(6)7)34-40-14-12-39(5)13-15-40/h8-10,12-19H,1-3,11,20-38H2,4-7H3.
What are the key properties of 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate?
2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate has a molecular weight of 908.10 g/mol, XLogP of 4.43, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 88850604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).