2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid

C19H25NO4 — CID 120523542

IUPAC2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)C2CCC3CCCCC3C2)c1
InChIInChI=1S/C19H25NO4/c21-18(22)12-24-17-7-3-6-16(11-17)20-19(23)15-9-8-13-4-1-2-5-14(13)10-15/h3,6-7,11,13-15H,1-2,4-5,8-10,12H2,(H,20,23)(H,21,22)
InChIKeyKLIKBBNHXWBDTI-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.69
Rot. Bonds5

About 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid

2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid (PubChem CID 120523542) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid
PubChem CID120523542
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)C2CCC3CCCCC3C2)c1
InChIInChI=1S/C19H25NO4/c21-18(22)12-24-17-7-3-6-16(11-17)20-19(23)15-9-8-13-4-1-2-5-14(13)10-15/h3,6-7,11,13-15H,1-2,4-5,8-10,12H2,(H,20,23)(H,21,22)
InChIKeyKLIKBBNHXWBDTI-UHFFFAOYSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid
CID 120530686
2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid
CID 120523516
2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid
CID 120523535
2-[3-(cyclohexylcarbamoylamino)phenoxy]acetic acid
CID 61057844
2-[3-(pyrrolidine-2-carbonylamino)phenoxy]acetic acid
CID 55243432
2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 55243430
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
2-[3-[(2-cyclohexylacetyl)amino]phenoxy]acetic acid
CID 61058468
2-[3-[(1-benzoylpiperidine-4-carbonyl)amino]phenoxy]acetic acid
CID 119224819
2-[3-[(2-methylpiperidine-1-carbonyl)amino]phenoxy]acetic acid
CID 61186973
2-[2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]phenyl]acetic acid
CID 119218358
3-amino-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119713843

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid (CID 120523542) is 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid is O=C(O)COc1cccc(NC(=O)C2CCC3CCCCC3C2)c1.
What is the InChIKey of 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid?
The InChIKey is KLIKBBNHXWBDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c21-18(22)12-24-17-7-3-6-16(11-17)20-19(23)15-9-8-13-4-1-2-5-14(13)10-15/h3,6-7,11,13-15H,1-2,4-5,8-10,12H2,(H,20,23)(H,21,22).
What are the key properties of 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid?
2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid has a molecular weight of 331.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid is sourced from PubChem (CID 120523542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).