lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide

C56H53LiO13 — CID 159749553

IUPAClithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide
SMILESCCOC(=O)/C=C1\CCOc2cc(OCc3ccccc3)ccc21.O=C(O)/C=C1\CCOc2cc(OCc3ccccc3)ccc21.O=C(O)CC1=CCOc2cc(OCc3ccccc3)ccc21.[Li+].[OH-]
InChIInChI=1S/C20H20O4.2C18H16O4.Li.H2O/c1-2-22-20(21)12-16-10-11-23-19-13-17(8-9-18(16)19)24-14-15-6-4-3-5-7-15;2*19-18(20)10-14-8-9-21-17-11-15(6-7-16(14)17)22-12-13-4-2-1-3-5-13;;/h3-9,12-13H,2,10-11,14H2,1H3;1-7,10-11H,8-9,12H2,(H,19,20);1-8,11H,9-10,12H2,(H,19,20);;1H2/q;;;+1;/p-1/b16-12+;14-10+;;;
InChIKeyNDMBFCUKHVRPGU-FAQNZURVSA-M
MW940.97 g/mol
LogP7.85
Rot. Bonds14

About lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide

lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide (PubChem CID 159749553) has the molecular formula C56H53LiO13 and a molecular weight of 940.97 g/mol. Its IUPAC name is lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide.

Molecular Properties

Compound Namelithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide
PubChem CID159749553
Molecular FormulaC56H53LiO13
Molecular Weight940.97 g/mol
Exact Mass940.36
IUPAC Namelithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide
SMILESCCOC(=O)/C=C1\CCOc2cc(OCc3ccccc3)ccc21.O=C(O)/C=C1\CCOc2cc(OCc3ccccc3)ccc21.O=C(O)CC1=CCOc2cc(OCc3ccccc3)ccc21.[Li+].[OH-]
InChIInChI=1S/C20H20O4.2C18H16O4.Li.H2O/c1-2-22-20(21)12-16-10-11-23-19-13-17(8-9-18(16)19)24-14-15-6-4-3-5-7-15;2*19-18(20)10-14-8-9-21-17-11-15(6-7-16(14)17)22-12-13-4-2-1-3-5-13;;/h3-9,12-13H,2,10-11,14H2,1H3;1-7,10-11H,8-9,12H2,(H,19,20);1-8,11H,9-10,12H2,(H,19,20);;1H2/q;;;+1;/p-1/b16-12+;14-10+;;;
InChIKeyNDMBFCUKHVRPGU-FAQNZURVSA-M
XLogP7.85
TPSA186.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.97
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide?
The IUPAC name of lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide (CID 159749553) is lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide.
What is the SMILES notation for lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide?
The canonical SMILES for lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide is CCOC(=O)/C=C1\CCOc2cc(OCc3ccccc3)ccc21.O=C(O)/C=C1\CCOc2cc(OCc3ccccc3)ccc21.O=C(O)CC1=CCOc2cc(OCc3ccccc3)ccc21.[Li+].[OH-].
What is the InChIKey of lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide?
The InChIKey is NDMBFCUKHVRPGU-FAQNZURVSA-M. The full InChI is InChI=1S/C20H20O4.2C18H16O4.Li.H2O/c1-2-22-20(21)12-16-10-11-23-19-13-17(8-9-18(16)19)24-14-15-6-4-3-5-7-15;2*19-18(20)10-14-8-9-21-17-11-15(6-7-16(14)17)22-12-13-4-2-1-3-5-13;;/h3-9,12-13H,2,10-11,14H2,1H3;1-7,10-11H,8-9,12H2,(H,19,20);1-8,11H,9-10,12H2,(H,19,20);;1H2/q;;;+1;/p-1/b16-12+;14-10+;;;.
What are the key properties of lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide?
lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide has a molecular weight of 940.97 g/mol, XLogP of 7.85, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide is sourced from PubChem (CID 159749553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).