2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

C48H41Cl2N3O8 — CID 76761644

IUPAC2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
SMILESCc1nccc(-c2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)c3cccc(O)c3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C48H41Cl2N3O8/c1-27-28(2)51-17-16-38(27)31-9-6-29(7-10-31)19-41(48(57)58)52-46(55)42-21-34-22-43-44(23-35(34)24-53(42)47(56)33-4-3-5-36(54)20-33)61-45(26-60-43)32-11-13-37(14-12-32)59-25-30-8-15-39(49)40(50)18-30/h3-18,20,22-23,41-42,45,54H,19,21,24-26H2,1-2H3,(H,52,55)(H,57,58)
InChIKeyFVSAIUBPZRRPDV-UHFFFAOYSA-N
MW858.78 g/mol
LogP8.85
Rot. Bonds11

About 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 76761644) has the molecular formula C48H41Cl2N3O8 and a molecular weight of 858.78 g/mol. Its IUPAC name is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
PubChem CID76761644
Molecular FormulaC48H41Cl2N3O8
Molecular Weight858.78 g/mol
Exact Mass857.23
IUPAC Name2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
SMILESCc1nccc(-c2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)c3cccc(O)c3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C48H41Cl2N3O8/c1-27-28(2)51-17-16-38(27)31-9-6-29(7-10-31)19-41(48(57)58)52-46(55)42-21-34-22-43-44(23-35(34)24-53(42)47(56)33-4-3-5-36(54)20-33)61-45(26-60-43)32-11-13-37(14-12-32)59-25-30-8-15-39(49)40(50)18-30/h3-18,20,22-23,41-42,45,54H,19,21,24-26H2,1-2H3,(H,52,55)(H,57,58)
InChIKeyFVSAIUBPZRRPDV-UHFFFAOYSA-N
XLogP8.85
TPSA147.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.78
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The IUPAC name of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 76761644) is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The canonical SMILES for 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is Cc1nccc(-c2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)c3cccc(O)c3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C.
What is the InChIKey of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The InChIKey is FVSAIUBPZRRPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41Cl2N3O8/c1-27-28(2)51-17-16-38(27)31-9-6-29(7-10-31)19-41(48(57)58)52-46(55)42-21-34-22-43-44(23-35(34)24-53(42)47(56)33-4-3-5-36(54)20-33)61-45(26-60-43)32-11-13-37(14-12-32)59-25-30-8-15-39(49)40(50)18-30/h3-18,20,22-23,41-42,45,54H,19,21,24-26H2,1-2H3,(H,52,55)(H,57,58).
What are the key properties of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 858.78 g/mol, XLogP of 8.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxybenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 76761644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).