4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid

C28H28N2O8 — CID 150411787

IUPAC4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
SMILESCOc1cc(C(C)NC(=O)OCC2=C3CC=CC=C3c3ccccc32)c([N+](=O)[O-])cc1OCCCC(=O)O
InChIInChI=1S/C28H28N2O8/c1-17(22-14-25(36-2)26(15-24(22)30(34)35)37-13-7-12-27(31)32)29-28(33)38-16-23-20-10-5-3-8-18(20)19-9-4-6-11-21(19)23/h3-6,8-10,14-15,17H,7,11-13,16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyHFXXTPNPTVADGU-UHFFFAOYSA-N
MW520.54 g/mol
LogP5.44
Rot. Bonds11

About 4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid

4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid (PubChem CID 150411787) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is 4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
PubChem CID150411787
Molecular FormulaC28H28N2O8
Molecular Weight520.54 g/mol
Exact Mass520.18
IUPAC Name4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
SMILESCOc1cc(C(C)NC(=O)OCC2=C3CC=CC=C3c3ccccc32)c([N+](=O)[O-])cc1OCCCC(=O)O
InChIInChI=1S/C28H28N2O8/c1-17(22-14-25(36-2)26(15-24(22)30(34)35)37-13-7-12-27(31)32)29-28(33)38-16-23-20-10-5-3-8-18(20)19-9-4-6-11-21(19)23/h3-6,8-10,14-15,17H,7,11-13,16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyHFXXTPNPTVADGU-UHFFFAOYSA-N
XLogP5.44
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate
CID 174223337
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 70042245
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid
CID 10581587
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid
CID 58584006
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide
CID 122547579
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
The IUPAC name of 4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid (CID 150411787) is 4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid is COc1cc(C(C)NC(=O)OCC2=C3CC=CC=C3c3ccccc32)c([N+](=O)[O-])cc1OCCCC(=O)O.
What is the InChIKey of 4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
The InChIKey is HFXXTPNPTVADGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8/c1-17(22-14-25(36-2)26(15-24(22)30(34)35)37-13-7-12-27(31)32)29-28(33)38-16-23-20-10-5-3-8-18(20)19-9-4-6-11-21(19)23/h3-6,8-10,14-15,17H,7,11-13,16H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid has a molecular weight of 520.54 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid is sourced from PubChem (CID 150411787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).