(2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid

C13H13ClO3 — CID 139378574

IUPAC(2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCCc2cc(Cl)ccc2C1O
InChIInChI=1S/C13H13ClO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/b9-7+
InChIKeyKMCKVWGKONABQA-VQHVLOKHSA-N
MW252.70 g/mol
LogP2.72
Rot. Bonds1

About (2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid

(2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid (PubChem CID 139378574) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is (2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
PubChem CID139378574
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name(2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCCc2cc(Cl)ccc2C1O
InChIInChI=1S/C13H13ClO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/b9-7+
InChIKeyKMCKVWGKONABQA-VQHVLOKHSA-N
XLogP2.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ncs 382
CID 3613485
NCS-356 sodium
CID 23681234
(2E)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
CID 5875451
(S,E)-2-(5-hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid
CID 6604757
4-Chloro-2-methylbenzyl Alcohol
CID 2757669
(R)-2-(5-hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid
CID 40466892
(2E)-2-[1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid
CID 168285653
NCS-382 sodium
CID 5875450
(2E)-4-(4-Chlorophenyl)-4-hydroxy-2-butenoic acid
CID 5794315
(2Z)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
CID 6913111
Sodium (2E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate hydrate
CID 16219744
2-(5-Hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
CID 131414

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid?
The IUPAC name of (2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid (CID 139378574) is (2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid is O=C(O)/C=C1\CCCc2cc(Cl)ccc2C1O.
What is the InChIKey of (2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid?
The InChIKey is KMCKVWGKONABQA-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/b9-7+.
What are the key properties of (2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid?
(2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid has a molecular weight of 252.70 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid is sourced from PubChem (CID 139378574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).