(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one

C46H59ClFN3O3 — CID 127033711

IUPAC(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5ccc(F)c(Cl)c5)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C46H59ClFN3O3/c1-31(2)12-9-13-32(3)14-10-15-33(4)16-11-17-42-45(7)28-35(43(52)44(5,6)41(45)24-25-46(42,8)53)26-34-18-21-38(22-19-34)54-30-36-29-51(50-49-36)37-20-23-40(48)39(47)27-37/h12,14,16,18-23,26-27,29,41-42,53H,9-11,13,15,17,24-25,28,30H2,1-8H3/b32-14+,33-16+,35-26+/t41-,42+,45-,46+/m0/s1
InChIKeyYCLRIKIVHADIQU-QKRKJPBNSA-N
MW756.45 g/mol
LogP12.00
Rot. Bonds14

About (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one (PubChem CID 127033711) has the molecular formula C46H59ClFN3O3 and a molecular weight of 756.45 g/mol. Its IUPAC name is (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
PubChem CID127033711
Molecular FormulaC46H59ClFN3O3
Molecular Weight756.45 g/mol
Exact Mass755.42
IUPAC Name(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5ccc(F)c(Cl)c5)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C46H59ClFN3O3/c1-31(2)12-9-13-32(3)14-10-15-33(4)16-11-17-42-45(7)28-35(43(52)44(5,6)41(45)24-25-46(42,8)53)26-34-18-21-38(22-19-34)54-30-36-29-51(50-49-36)37-20-23-40(48)39(47)27-37/h12,14,16,18-23,26-27,29,41-42,53H,9-11,13,15,17,24-25,28,30H2,1-8H3/b32-14+,33-16+,35-26+/t41-,42+,45-,46+/m0/s1
InChIKeyYCLRIKIVHADIQU-QKRKJPBNSA-N
XLogP12.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.45
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one (CID 127033711) is (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5ccc(F)c(Cl)c5)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
The InChIKey is YCLRIKIVHADIQU-QKRKJPBNSA-N. The full InChI is InChI=1S/C46H59ClFN3O3/c1-31(2)12-9-13-32(3)14-10-15-33(4)16-11-17-42-45(7)28-35(43(52)44(5,6)41(45)24-25-46(42,8)53)26-34-18-21-38(22-19-34)54-30-36-29-51(50-49-36)37-20-23-40(48)39(47)27-37/h12,14,16,18-23,26-27,29,41-42,53H,9-11,13,15,17,24-25,28,30H2,1-8H3/b32-14+,33-16+,35-26+/t41-,42+,45-,46+/m0/s1.
What are the key properties of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one has a molecular weight of 756.45 g/mol, XLogP of 12.00, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 127033711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).