[(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate

C27H35ClN2O9 — CID 174137346

IUPAC[(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate
SMILESCO/C1=C/C(=O)C[C@@H](C)[C@H](C(=O)c2c(OCCOC3CCCCO3)cc(C(=O)O/N=C(/C)N)c(Cl)c2O)CC1
InChIInChI=1S/C27H35ClN2O9/c1-15-12-17(31)13-18(35-3)7-8-19(15)25(32)23-21(36-10-11-38-22-6-4-5-9-37-22)14-20(24(28)26(23)33)27(34)39-30-16(2)29/h13-15,19,22,33H,4-12H2,1-3H3,(H2,29,30)/b18-13+/t15-,19-,22?/m1/s1
InChIKeyWEJYIIAMYQOGDS-CEXHYWPKSA-N
MW567.04 g/mol
LogP4.13
Rot. Bonds10

About [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate

[(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate (PubChem CID 174137346) has the molecular formula C27H35ClN2O9 and a molecular weight of 567.04 g/mol. Its IUPAC name is [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate.

Molecular Properties

Compound Name[(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate
PubChem CID174137346
Molecular FormulaC27H35ClN2O9
Molecular Weight567.04 g/mol
Exact Mass566.20
IUPAC Name[(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate
SMILESCO/C1=C/C(=O)C[C@@H](C)[C@H](C(=O)c2c(OCCOC3CCCCO3)cc(C(=O)O/N=C(/C)N)c(Cl)c2O)CC1
InChIInChI=1S/C27H35ClN2O9/c1-15-12-17(31)13-18(35-3)7-8-19(15)25(32)23-21(36-10-11-38-22-6-4-5-9-37-22)14-20(24(28)26(23)33)27(34)39-30-16(2)29/h13-15,19,22,33H,4-12H2,1-3H3,(H2,29,30)/b18-13+/t15-,19-,22?/m1/s1
InChIKeyWEJYIIAMYQOGDS-CEXHYWPKSA-N
XLogP4.13
TPSA155.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.04
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate with MolForge

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Related Compounds

7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 137467491
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
(2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde
CID 137467487
3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 67553942
methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
CID 72616107
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
1-(4-methoxyphenyl)-N-[2-(oxan-2-yloxy)ethoxy]ethanimine
CID 140553290
methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
ethyl 2-[5-amino-2-[2-(oxan-2-yloxy)ethoxy]phenoxy]acetate
CID 59442440
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 159076338
2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate?
The IUPAC name of [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate (CID 174137346) is [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate.
What is the SMILES notation for [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate?
The canonical SMILES for [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate is CO/C1=C/C(=O)C[C@@H](C)[C@H](C(=O)c2c(OCCOC3CCCCO3)cc(C(=O)O/N=C(/C)N)c(Cl)c2O)CC1.
What is the InChIKey of [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate?
The InChIKey is WEJYIIAMYQOGDS-CEXHYWPKSA-N. The full InChI is InChI=1S/C27H35ClN2O9/c1-15-12-17(31)13-18(35-3)7-8-19(15)25(32)23-21(36-10-11-38-22-6-4-5-9-37-22)14-20(24(28)26(23)33)27(34)39-30-16(2)29/h13-15,19,22,33H,4-12H2,1-3H3,(H2,29,30)/b18-13+/t15-,19-,22?/m1/s1.
What are the key properties of [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate?
[(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate has a molecular weight of 567.04 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate is sourced from PubChem (CID 174137346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).