(E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid

C27H27NO12 — CID 90376016

IUPAC(E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid
SMILESCOc1ccc2c(=O)oc3cc(C(C)(C)C(=O)OCCCCCO[N+](=O)[O-])cc(OC(=O)/C=C/C(=O)O)c3c2c1
InChIInChI=1S/C27H27NO12/c1-27(2,26(33)37-11-5-4-6-12-38-28(34)35)16-13-20(39-23(31)10-9-22(29)30)24-19-15-17(36-3)7-8-18(19)25(32)40-21(24)14-16/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,29,30)/b10-9+
InChIKeyAXYUQQGCVNXODC-MDZDMXLPSA-N
MW557.51 g/mol
LogP3.70
Rot. Bonds13

About (E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 90376016) has the molecular formula C27H27NO12 and a molecular weight of 557.51 g/mol. Its IUPAC name is (E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid
PubChem CID90376016
Molecular FormulaC27H27NO12
Molecular Weight557.51 g/mol
Exact Mass557.15
IUPAC Name(E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid
SMILESCOc1ccc2c(=O)oc3cc(C(C)(C)C(=O)OCCCCCO[N+](=O)[O-])cc(OC(=O)/C=C/C(=O)O)c3c2c1
InChIInChI=1S/C27H27NO12/c1-27(2,26(33)37-11-5-4-6-12-38-28(34)35)16-13-20(39-23(31)10-9-22(29)30)24-19-15-17(36-3)7-8-18(19)25(32)40-21(24)14-16/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,29,30)/b10-9+
InChIKeyAXYUQQGCVNXODC-MDZDMXLPSA-N
XLogP3.70
TPSA181.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid (CID 90376016) is (E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid is COc1ccc2c(=O)oc3cc(C(C)(C)C(=O)OCCCCCO[N+](=O)[O-])cc(OC(=O)/C=C/C(=O)O)c3c2c1.
What is the InChIKey of (E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is AXYUQQGCVNXODC-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H27NO12/c1-27(2,26(33)37-11-5-4-6-12-38-28(34)35)16-13-20(39-23(31)10-9-22(29)30)24-19-15-17(36-3)7-8-18(19)25(32)40-21(24)14-16/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,29,30)/b10-9+.
What are the key properties of (E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 557.51 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 90376016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).