3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid

C19H21NO5 — CID 146187594

IUPAC3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(Oc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H21NO5/c1-19(2,3)25-18(23)20-12-13-6-4-8-15(10-13)24-16-9-5-7-14(11-16)17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyDQSYASNZAPZQQN-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.20
Rot. Bonds5

About 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid

3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid (PubChem CID 146187594) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
PubChem CID146187594
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(Oc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H21NO5/c1-19(2,3)25-18(23)20-12-13-6-4-8-15(10-13)24-16-9-5-7-14(11-16)17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyDQSYASNZAPZQQN-UHFFFAOYSA-N
XLogP4.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
CID 141090207
tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate
CID 141280470
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid?
The IUPAC name of 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid (CID 146187594) is 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid.
What is the SMILES notation for 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid?
The canonical SMILES for 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid is CC(C)(C)OC(=O)NCc1cccc(Oc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid?
The InChIKey is DQSYASNZAPZQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-19(2,3)25-18(23)20-12-13-6-4-8-15(10-13)24-16-9-5-7-14(11-16)17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid?
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 146187594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).