tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate

C22H31NO4 — CID 166942965

IUPACtert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate
SMILESC=C(C)OC(C)/C=C\C(=C(/C)O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H31NO4/c1-15(2)26-16(3)11-12-20(17(4)24)19-10-8-9-18(13-19)14-23-21(25)27-22(5,6)7/h8-13,16,24H,1,14H2,2-7H3,(H,23,25)/b12-11-,20-17-
InChIKeyHYPHKQKVICWALV-KFWAKDTGSA-N
MW373.49 g/mol
LogP5.50
Rot. Bonds7

About tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate (PubChem CID 166942965) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate
PubChem CID166942965
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nametert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate
SMILESC=C(C)OC(C)/C=C\C(=C(/C)O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H31NO4/c1-15(2)26-16(3)11-12-20(17(4)24)19-10-8-9-18(13-19)14-23-21(25)27-22(5,6)7/h8-13,16,24H,1,14H2,2-7H3,(H,23,25)/b12-11-,20-17-
InChIKeyHYPHKQKVICWALV-KFWAKDTGSA-N
XLogP5.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.49
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate (CID 166942965) is tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate is C=C(C)OC(C)/C=C\C(=C(/C)O)c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate?
The InChIKey is HYPHKQKVICWALV-KFWAKDTGSA-N. The full InChI is InChI=1S/C22H31NO4/c1-15(2)26-16(3)11-12-20(17(4)24)19-10-8-9-18(13-19)14-23-21(25)27-22(5,6)7/h8-13,16,24H,1,14H2,2-7H3,(H,23,25)/b12-11-,20-17-.
What are the key properties of tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate has a molecular weight of 373.49 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 166942965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).