[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate

C26H26N2O5 — CID 11113084

IUPAC[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
SMILESC=CCOC(=O)Nc1ccc(-c2ccc(COC(=O)NCc3ccc(CO)cc3)cc2)cc1
InChIInChI=1S/C26H26N2O5/c1-2-15-32-26(31)28-24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-33-25(30)27-16-19-3-5-20(17-29)6-4-19/h2-14,29H,1,15-18H2,(H,27,30)(H,28,31)
InChIKeyUXYISEFSLLNQIP-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.01
Rot. Bonds9

About [4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate

[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate (PubChem CID 11113084) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
PubChem CID11113084
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
SMILESC=CCOC(=O)Nc1ccc(-c2ccc(COC(=O)NCc3ccc(CO)cc3)cc2)cc1
InChIInChI=1S/C26H26N2O5/c1-2-15-32-26(31)28-24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-33-25(30)27-16-19-3-5-20(17-29)6-4-19/h2-14,29H,1,15-18H2,(H,27,30)(H,28,31)
InChIKeyUXYISEFSLLNQIP-UHFFFAOYSA-N
XLogP5.01
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413
prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate
CID 123602498
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 126513725
methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
CID 167022304
benzyl N-(4-prop-2-enoxyphenyl)carbamate
CID 4952532
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate
CID 171824303
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
prop-2-enyl N-[[4-[(prop-1-enylideneamino)methyl]phenyl]methyl]carbamate
CID 123763857
methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
CID 115357516

Frequently Asked Questions

What is the IUPAC name of [4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate?
The IUPAC name of [4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate (CID 11113084) is [4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate?
The canonical SMILES for [4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate is C=CCOC(=O)Nc1ccc(-c2ccc(COC(=O)NCc3ccc(CO)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate?
The InChIKey is UXYISEFSLLNQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-2-15-32-26(31)28-24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-33-25(30)27-16-19-3-5-20(17-29)6-4-19/h2-14,29H,1,15-18H2,(H,27,30)(H,28,31).
What are the key properties of [4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate?
[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate has a molecular weight of 446.50 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11113084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).