(Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid

C24H30FNO9 — CID 11306497

IUPAC(Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid
SMILESCOC(=O)c1cc(/C=C(\NC(C)=O)C(=O)O)ccc1C(F)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30FNO9/c1-13(27)26-17(18(28)29)12-14-9-10-16(15(11-14)19(30)33-8)24(25,20(31)34-22(2,3)4)21(32)35-23(5,6)7/h9-12H,1-8H3,(H,26,27)(H,28,29)/b17-12-
InChIKeyIILJIJRFMQEPQA-ATVHPVEESA-N
MW495.50 g/mol
LogP2.88
Rot. Bonds7

About (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid

(Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid (PubChem CID 11306497) has the molecular formula C24H30FNO9 and a molecular weight of 495.50 g/mol. Its IUPAC name is (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid
PubChem CID11306497
Molecular FormulaC24H30FNO9
Molecular Weight495.50 g/mol
Exact Mass495.19
IUPAC Name(Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid
SMILESCOC(=O)c1cc(/C=C(\NC(C)=O)C(=O)O)ccc1C(F)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30FNO9/c1-13(27)26-17(18(28)29)12-14-9-10-16(15(11-14)19(30)33-8)24(25,20(31)34-22(2,3)4)21(32)35-23(5,6)7/h9-12H,1-8H3,(H,26,27)(H,28,29)/b17-12-
InChIKeyIILJIJRFMQEPQA-ATVHPVEESA-N
XLogP2.88
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid with MolForge

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Related Compounds

2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 69197152
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 122484131
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate
CID 175374522
3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 54365861
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 68608570
(Z)-2-acetamido-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54848084
(E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid
CID 104831016
methyl 2-fluoro-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 164898754

Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid (CID 11306497) is (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid is COC(=O)c1cc(/C=C(\NC(C)=O)C(=O)O)ccc1C(F)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid?
The InChIKey is IILJIJRFMQEPQA-ATVHPVEESA-N. The full InChI is InChI=1S/C24H30FNO9/c1-13(27)26-17(18(28)29)12-14-9-10-16(15(11-14)19(30)33-8)24(25,20(31)34-22(2,3)4)21(32)35-23(5,6)7/h9-12H,1-8H3,(H,26,27)(H,28,29)/b17-12-.
What are the key properties of (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid?
(Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid has a molecular weight of 495.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 11306497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).