2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid

C22H33NO5 — CID 18462638

IUPAC2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCCCOc1ccc2c(c1)CCCC(CC(=O)O)C2
InChIInChI=1S/C22H33NO5/c1-22(2,3)28-21(26)23-11-4-5-12-27-19-10-9-18-13-16(14-20(24)25)7-6-8-17(18)15-19/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMADKXFPEOSJCMJ-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.34
Rot. Bonds8

About 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid

2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid (PubChem CID 18462638) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
PubChem CID18462638
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCCCOc1ccc2c(c1)CCCC(CC(=O)O)C2
InChIInChI=1S/C22H33NO5/c1-22(2,3)28-21(26)23-11-4-5-12-27-19-10-9-18-13-16(14-20(24)25)7-6-8-17(18)15-19/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMADKXFPEOSJCMJ-UHFFFAOYSA-N
XLogP4.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]carbamate
CID 113101472
tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate
CID 57022198
2,2-dimethyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]propanamide
CID 113101539
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
tert-butyl N-[(6-formyl-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]carbamate
CID 19386041
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 22118655
ethyl 2-[[(7S)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 54442037
2-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
CID 129362346
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid
CID 175713513
2-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 22182086

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid?
The IUPAC name of 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid (CID 18462638) is 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid is CC(C)(C)OC(=O)NCCCCOc1ccc2c(c1)CCCC(CC(=O)O)C2.
What is the InChIKey of 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid?
The InChIKey is MADKXFPEOSJCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-22(2,3)28-21(26)23-11-4-5-12-27-19-10-9-18-13-16(14-20(24)25)7-6-8-17(18)15-19/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid?
2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid has a molecular weight of 391.51 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid is sourced from PubChem (CID 18462638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).