(4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate

C36H32N3O12PS — CID 54360021

IUPAC(4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
SMILESCOc1cccc(OP(=O)(OC(C)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C3N=C(COc4ccccc4)SC32)Oc2cccc(OC)c2)c1
InChIInChI=1S/C36H32N3O12PS/c1-23(49-52(44,50-29-13-7-11-27(19-29)45-2)51-30-14-8-12-28(20-30)46-3)33(36(41)48-21-24-15-17-25(18-16-24)39(42)43)38-34(40)32-35(38)53-31(37-32)22-47-26-9-5-4-6-10-26/h4-20,32,35H,21-22H2,1-3H3
InChIKeyULWGAVIWYNHHHG-UHFFFAOYSA-N
MW761.70 g/mol
LogP6.93
Rot. Bonds16

About (4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate

(4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate (PubChem CID 54360021) has the molecular formula C36H32N3O12PS and a molecular weight of 761.70 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
PubChem CID54360021
Molecular FormulaC36H32N3O12PS
Molecular Weight761.70 g/mol
Exact Mass761.14
IUPAC Name(4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
SMILESCOc1cccc(OP(=O)(OC(C)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C3N=C(COc4ccccc4)SC32)Oc2cccc(OC)c2)c1
InChIInChI=1S/C36H32N3O12PS/c1-23(49-52(44,50-29-13-7-11-27(19-29)45-2)51-30-14-8-12-28(20-30)46-3)33(36(41)48-21-24-15-17-25(18-16-24)39(42)43)38-34(40)32-35(38)53-31(37-32)22-47-26-9-5-4-6-10-26/h4-20,32,35H,21-22H2,1-3H3
InChIKeyULWGAVIWYNHHHG-UHFFFAOYSA-N
XLogP6.93
TPSA174.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.70
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate (CID 54360021) is (4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate is COc1cccc(OP(=O)(OC(C)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C3N=C(COc4ccccc4)SC32)Oc2cccc(OC)c2)c1.
What is the InChIKey of (4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
The InChIKey is ULWGAVIWYNHHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N3O12PS/c1-23(49-52(44,50-29-13-7-11-27(19-29)45-2)51-30-14-8-12-28(20-30)46-3)33(36(41)48-21-24-15-17-25(18-16-24)39(42)43)38-34(40)32-35(38)53-31(37-32)22-47-26-9-5-4-6-10-26/h4-20,32,35H,21-22H2,1-3H3.
What are the key properties of (4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
(4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate has a molecular weight of 761.70 g/mol, XLogP of 6.93, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate is sourced from PubChem (CID 54360021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).