2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid

C65H71NO7S — CID 87981009

IUPAC2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid
SMILESCc1ccc(CSc2cc(C(O)C=Cc3ccc(C(=O)Oc4cc(C#CC(O)c5cc(N(C)Cc6ccc(C)cc6)c6c(c5)C(C)(C)CCC6(C)C)ccc4C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C65H71NO7S/c1-40-12-16-44(17-13-40)38-66(11)52-36-46(34-50-58(52)64(7,8)30-28-62(50,3)4)53(67)27-23-43-21-25-49(60(70)71)56(33-43)73-61(72)48-24-20-42(32-55(48)69)22-26-54(68)47-35-51-59(65(9,10)31-29-63(51,5)6)57(37-47)74-39-45-18-14-41(2)15-19-45/h12-22,24-26,32-37,53-54,67-69H,28-31,38-39H2,1-11H3,(H,70,71)
InChIKeyPBWXSOQVDGSUGO-UHFFFAOYSA-N
MW1010.35 g/mol
LogP14.39
Rot. Bonds13

About 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid

2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid (PubChem CID 87981009) has the molecular formula C65H71NO7S and a molecular weight of 1010.35 g/mol. Its IUPAC name is 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid
PubChem CID87981009
Molecular FormulaC65H71NO7S
Molecular Weight1010.35 g/mol
Exact Mass1009.50
IUPAC Name2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid
SMILESCc1ccc(CSc2cc(C(O)C=Cc3ccc(C(=O)Oc4cc(C#CC(O)c5cc(N(C)Cc6ccc(C)cc6)c6c(c5)C(C)(C)CCC6(C)C)ccc4C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C65H71NO7S/c1-40-12-16-44(17-13-40)38-66(11)52-36-46(34-50-58(52)64(7,8)30-28-62(50,3)4)53(67)27-23-43-21-25-49(60(70)71)56(33-43)73-61(72)48-24-20-42(32-55(48)69)22-26-54(68)47-35-51-59(65(9,10)31-29-63(51,5)6)57(37-47)74-39-45-18-14-41(2)15-19-45/h12-22,24-26,32-37,53-54,67-69H,28-31,38-39H2,1-11H3,(H,70,71)
InChIKeyPBWXSOQVDGSUGO-UHFFFAOYSA-N
XLogP14.39
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.35
LogP ≤ 514.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid?
The IUPAC name of 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid (CID 87981009) is 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid?
The canonical SMILES for 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid is Cc1ccc(CSc2cc(C(O)C=Cc3ccc(C(=O)Oc4cc(C#CC(O)c5cc(N(C)Cc6ccc(C)cc6)c6c(c5)C(C)(C)CCC6(C)C)ccc4C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid?
The InChIKey is PBWXSOQVDGSUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H71NO7S/c1-40-12-16-44(17-13-40)38-66(11)52-36-46(34-50-58(52)64(7,8)30-28-62(50,3)4)53(67)27-23-43-21-25-49(60(70)71)56(33-43)73-61(72)48-24-20-42(32-55(48)69)22-26-54(68)47-35-51-59(65(9,10)31-29-63(51,5)6)57(37-47)74-39-45-18-14-41(2)15-19-45/h12-22,24-26,32-37,53-54,67-69H,28-31,38-39H2,1-11H3,(H,70,71).
What are the key properties of 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid?
2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid has a molecular weight of 1010.35 g/mol, XLogP of 14.39, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoyl]oxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[methyl-[(4-methylphenyl)methyl]amino]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 87981009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).