(6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid

C28H30Cl2N2O10S — CID 87799395

IUPAC(6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid
SMILESCOc1cc(C(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)(C(C)[C@]3([N+](=O)[O-])C=CC=CC3S(=O)(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C28H30Cl2N2O10S/c1-17(27(32(34)35)10-6-5-7-24(27)43(36,37)38)28(19-8-9-20(29)21(30)15-19)16-31(11-12-42-28)26(33)18-13-22(39-2)25(41-4)23(14-18)40-3/h5-10,13-15,17,24H,11-12,16H2,1-4H3,(H,36,37,38)/t17?,24?,27-,28?/m1/s1
InChIKeyIUPFSFAXMPUIQC-UVDDEKAUSA-N
MW657.53 g/mol
LogP4.42
Rot. Bonds9

About (6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid

(6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87799395) has the molecular formula C28H30Cl2N2O10S and a molecular weight of 657.53 g/mol. Its IUPAC name is (6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name(6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87799395
Molecular FormulaC28H30Cl2N2O10S
Molecular Weight657.53 g/mol
Exact Mass656.10
IUPAC Name(6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid
SMILESCOc1cc(C(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)(C(C)[C@]3([N+](=O)[O-])C=CC=CC3S(=O)(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C28H30Cl2N2O10S/c1-17(27(32(34)35)10-6-5-7-24(27)43(36,37)38)28(19-8-9-20(29)21(30)15-19)16-31(11-12-42-28)26(33)18-13-22(39-2)25(41-4)23(14-18)40-3/h5-10,13-15,17,24H,11-12,16H2,1-4H3,(H,36,37,38)/t17?,24?,27-,28?/m1/s1
InChIKeyIUPFSFAXMPUIQC-UVDDEKAUSA-N
XLogP4.42
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of (6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid (CID 87799395) is (6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for (6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for (6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid is COc1cc(C(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)(C(C)[C@]3([N+](=O)[O-])C=CC=CC3S(=O)(=O)O)C2)cc(OC)c1OC.
What is the InChIKey of (6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is IUPFSFAXMPUIQC-UVDDEKAUSA-N. The full InChI is InChI=1S/C28H30Cl2N2O10S/c1-17(27(32(34)35)10-6-5-7-24(27)43(36,37)38)28(19-8-9-20(29)21(30)15-19)16-31(11-12-42-28)26(33)18-13-22(39-2)25(41-4)23(14-18)40-3/h5-10,13-15,17,24H,11-12,16H2,1-4H3,(H,36,37,38)/t17?,24?,27-,28?/m1/s1.
What are the key properties of (6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid?
(6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 657.53 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87799395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).