[2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C44H42N2O13S — CID 167087286

IUPAC[2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc4c(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cccc34)c(CC=C)c2)ccc1O
InChIInChI=1S/C44H42N2O13S/c1-6-13-29-23-31(19-21-37(29)47)60(53,54)32-20-22-38(30(24-32)14-7-2)59-43(52)46-36-18-12-15-33-34(36)16-11-17-35(33)45-42(51)58-28-44(25-55-39(48)8-3,26-56-40(49)9-4)27-57-41(50)10-5/h6-12,15-24,47H,1-5,13-14,25-28H2,(H,45,51)(H,46,52)
InChIKeyHADUCLLRNOUXKN-UHFFFAOYSA-N
MW838.89 g/mol
LogP7.17
Rot. Bonds20

About [2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 167087286) has the molecular formula C44H42N2O13S and a molecular weight of 838.89 g/mol. Its IUPAC name is [2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID167087286
Molecular FormulaC44H42N2O13S
Molecular Weight838.89 g/mol
Exact Mass838.24
IUPAC Name[2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc4c(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cccc34)c(CC=C)c2)ccc1O
InChIInChI=1S/C44H42N2O13S/c1-6-13-29-23-31(19-21-37(29)47)60(53,54)32-20-22-38(30(24-32)14-7-2)59-43(52)46-36-18-12-15-33-34(36)16-11-17-35(33)45-42(51)58-28-44(25-55-39(48)8-3,26-56-40(49)9-4)27-57-41(50)10-5/h6-12,15-24,47H,1-5,13-14,25-28H2,(H,45,51)(H,46,52)
InChIKeyHADUCLLRNOUXKN-UHFFFAOYSA-N
XLogP7.17
TPSA209.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.89
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of [2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 167087286) is [2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for [2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for [2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc4c(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cccc34)c(CC=C)c2)ccc1O.
What is the InChIKey of [2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is HADUCLLRNOUXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2O13S/c1-6-13-29-23-31(19-21-37(29)47)60(53,54)32-20-22-38(30(24-32)14-7-2)59-43(52)46-36-18-12-15-33-34(36)16-11-17-35(33)45-42(51)58-28-44(25-55-39(48)8-3,26-56-40(49)9-4)27-57-41(50)10-5/h6-12,15-24,47H,1-5,13-14,25-28H2,(H,45,51)(H,46,52).
What are the key properties of [2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 838.89 g/mol, XLogP of 7.17, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 167087286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).