[(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate

C30H30I2N2O7 — CID 172922549

IUPAC[(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(/C)c1ccc(N(c2ccc(/C(C)=I/OC(C)=O)cc2)c2ccc(/C(C)=I/OC(C)=O)c(O)c2)cc1
InChIInChI=1S/C30H30I2N2O7/c1-18(31-39-21(4)35)24-7-11-26(12-8-24)34(27-13-9-25(10-14-27)20(3)33-41-23(6)37)28-15-16-29(30(38)17-28)19(2)32-40-22(5)36/h7-17,38H,1-6H3/b33-20-
InChIKeyCMMWSCQRSMEPIT-UCMJSZAQSA-N
MW784.38 g/mol
LogP7.13
Rot. Bonds9

About [(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate

[(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate (PubChem CID 172922549) has the molecular formula C30H30I2N2O7 and a molecular weight of 784.38 g/mol. Its IUPAC name is [(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate
PubChem CID172922549
Molecular FormulaC30H30I2N2O7
Molecular Weight784.38 g/mol
Exact Mass784.01
IUPAC Name[(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(/C)c1ccc(N(c2ccc(/C(C)=I/OC(C)=O)cc2)c2ccc(/C(C)=I/OC(C)=O)c(O)c2)cc1
InChIInChI=1S/C30H30I2N2O7/c1-18(31-39-21(4)35)24-7-11-26(12-8-24)34(27-13-9-25(10-14-27)20(3)33-41-23(6)37)28-15-16-29(30(38)17-28)19(2)32-40-22(5)36/h7-17,38H,1-6H3/b33-20-
InChIKeyCMMWSCQRSMEPIT-UCMJSZAQSA-N
XLogP7.13
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.38
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate
CID 145264461
[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 76742398
[(E)-1-phenylethylideneamino] acetate
CID 5392489
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289416
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289415
(1-pyridin-4-ylethylideneamino) acetate
CID 585758
[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate
CID 138968191
[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264488
(1-naphthalen-2-ylethylideneamino) acetate
CID 54130886
[3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate
CID 6000615
[(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate
CID 145264435
[[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate
CID 76742406

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate?
The IUPAC name of [(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate (CID 172922549) is [(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate?
The canonical SMILES for [(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate is CC(=O)O/N=C(/C)c1ccc(N(c2ccc(/C(C)=I/OC(C)=O)cc2)c2ccc(/C(C)=I/OC(C)=O)c(O)c2)cc1.
What is the InChIKey of [(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate?
The InChIKey is CMMWSCQRSMEPIT-UCMJSZAQSA-N. The full InChI is InChI=1S/C30H30I2N2O7/c1-18(31-39-21(4)35)24-7-11-26(12-8-24)34(27-13-9-25(10-14-27)20(3)33-41-23(6)37)28-15-16-29(30(38)17-28)19(2)32-40-22(5)36/h7-17,38H,1-6H3/b33-20-.
What are the key properties of [(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate?
[(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate has a molecular weight of 784.38 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 172922549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).