(5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid

C31H29NO4 — CID 173493717

IUPAC(5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid
SMILESC=C(/C=C\C(=C)c1ccccc1)CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C31H29NO4/c1-21(17-18-22(2)23-11-5-4-6-12-23)19-31(3,29(33)34)32-30(35)36-20-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-18,28H,1-2,19-20H2,3H3,(H,32,35)(H,33,34)/b18-17-
InChIKeyMOEVMMJDORBVRJ-ZCXUNETKSA-N
MW479.58 g/mol
LogP6.58
Rot. Bonds9

About (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid

(5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid (PubChem CID 173493717) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid.

Molecular Properties

Compound Name(5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid
PubChem CID173493717
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Name(5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid
SMILESC=C(/C=C\C(=C)c1ccccc1)CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C31H29NO4/c1-21(17-18-22(2)23-11-5-4-6-12-23)19-31(3,29(33)34)32-30(35)36-20-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-18,28H,1-2,19-20H2,3H3,(H,32,35)(H,33,34)/b18-17-
InChIKeyMOEVMMJDORBVRJ-ZCXUNETKSA-N
XLogP6.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid with MolForge

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Related Compounds

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CID 56924002
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
CID 123635365
CID 123635365
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid?
The IUPAC name of (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid (CID 173493717) is (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid.
What is the SMILES notation for (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid?
The canonical SMILES for (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid is C=C(/C=C\C(=C)c1ccccc1)CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid?
The InChIKey is MOEVMMJDORBVRJ-ZCXUNETKSA-N. The full InChI is InChI=1S/C31H29NO4/c1-21(17-18-22(2)23-11-5-4-6-12-23)19-31(3,29(33)34)32-30(35)36-20-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-18,28H,1-2,19-20H2,3H3,(H,32,35)(H,33,34)/b18-17-.
What are the key properties of (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid?
(5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid has a molecular weight of 479.58 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-methylidene-7-phenylocta-5,7-dienoic acid is sourced from PubChem (CID 173493717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).