(E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid

C27H27NO6 — CID 145060846

IUPAC(E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid
SMILESO=C(O)CC/C=C/COc1ccccc1C(O)N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
InChIInChI=1S/C27H27NO6/c29-25(30)10-2-1-5-17-34-24-8-4-3-7-22(24)27(32)28(21-15-16-21)26(31)20-13-11-19(12-14-20)23-9-6-18-33-23/h1,3-9,11-14,18,21,27,32H,2,10,15-17H2,(H,29,30)/b5-1+
InChIKeyHPCODCJKWQNYNX-ORCRQEGFSA-N
MW461.51 g/mol
LogP5.04
Rot. Bonds11

About (E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid

(E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid (PubChem CID 145060846) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid
PubChem CID145060846
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name(E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid
SMILESO=C(O)CC/C=C/COc1ccccc1C(O)N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
InChIInChI=1S/C27H27NO6/c29-25(30)10-2-1-5-17-34-24-8-4-3-7-22(24)27(32)28(21-15-16-21)26(31)20-13-11-19(12-14-20)23-9-6-18-33-23/h1,3-9,11-14,18,21,27,32H,2,10,15-17H2,(H,29,30)/b5-1+
InChIKeyHPCODCJKWQNYNX-ORCRQEGFSA-N
XLogP5.04
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[2-({cyclopropyl[4-(Furan-2-Yl)benzene-1-Carbonyl]amino}methyl)phenoxy]hexanoic Acid
CID 86281822
(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
CID 121269371
6-[2-({[4-(Furan-2-Yl)benzene-1-Carbonyl](Propan-2-Yl)amino}methyl)phenoxy]hexanoic Acid
CID 117629789
US10188627, Comparator Cmpd. 1
CID 117629817
Synthesis of (E)-6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)-3-methylhex-2-enoic acid
CID 121269378
(E)-6-[2-[[[3-fluoro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269380
(E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269381
Synthesis of (E)-6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)hex-2-enoic acid
CID 121269382
(E)-6-[4-fluoro-2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269416
Synthesis of 6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)-2-methylhexanoic acid
CID 121269424
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]-4-methylphenoxy]-4-methylhex-4-enoic acid
CID 121269430
2-[4-[[2-[[[4-(Furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]methyl]phenyl]acetic acid
CID 121269470

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid?
The IUPAC name of (E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid (CID 145060846) is (E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid.
What is the SMILES notation for (E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid?
The canonical SMILES for (E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid is O=C(O)CC/C=C/COc1ccccc1C(O)N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1.
What is the InChIKey of (E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid?
The InChIKey is HPCODCJKWQNYNX-ORCRQEGFSA-N. The full InChI is InChI=1S/C27H27NO6/c29-25(30)10-2-1-5-17-34-24-8-4-3-7-22(24)27(32)28(21-15-16-21)26(31)20-13-11-19(12-14-20)23-9-6-18-33-23/h1,3-9,11-14,18,21,27,32H,2,10,15-17H2,(H,29,30)/b5-1+.
What are the key properties of (E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid?
(E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid has a molecular weight of 461.51 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid is sourced from PubChem (CID 145060846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).